Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “MIXTURES”

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

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

At least 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.09–2.30 Å. There are one shorter (2.19 Å) and one longer (2.44 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of Zr–N bond distances ranging from 2.11–2.39 Å. There are one shorter (2.11 Å) and one longer (2.32 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Zr–N bond distances ranging from 2.12–2.34 Å. There are one shorter (2.17 Å) and one longer (2.36 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Zr–N bond distances ranging from 2.06–2.27 Å. There are one shorter (2.21 Å) and one longer (2.48 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Zr–N bond distances ranging from 2.09–2.29 Å. There are one shorter (2.18 Å) and one longer (2.40 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Zr–N bond distances ranging from 2.12–2.35 Å. There are one shorter (2.11 Å) and one longer (2.30 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Zr–N bond distances ranging from 2.07–2.29 Å. There are one shorter (2.20 Å) and one longer (2.42 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Zr–N bond distances ranging from 2.11–2.35 Å. There are one shorter (2.16 Å) and one longer (2.35 Å) Zr–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn16O32 by Materials Project

LiMn16O32 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Li1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. There are twelve inequivalent Mn+3.94+ sites. In the first Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fourth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fifth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the sixth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventh Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the eighth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. In the ninth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the tenth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eleventh Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the twelfth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.94+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.94+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.94+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.94+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.94+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y5O12 by Materials Project

Gd3Y5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.39 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the fourth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.37 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the sixth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.28–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY15O24 by Materials Project

SmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.31–2.40 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 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 ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the third O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Y2O15 by Materials Project

Ce6Y2O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.46 Å. In the second Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.29–2.34 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.52 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.51 Å. In the fifth Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.25–2.37 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.51 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.41 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.42 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fourteen OCe3Y tetrahedra and edges with six OCe2Y2 tetrahedra. In the second O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with sixteen OCe3Y tetrahedra and edges with five OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the fourth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OCe3Y tetrahedra. In the seventh O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OCe2Y2 tetrahedra. In the ninth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fourteen OCe3Y tetrahedra and edges with six OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the twelfth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OCe3Y tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(ReO3)12 by Materials Project

Sr5(ReO3)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. There are twelve inequivalent Re+5.17+ sites. In the first Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–O bond distances ranging from 1.92–2.01 Å. In the second Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.84–2.06 Å. In the third Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.89–2.03 Å. In the fourth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Re–O bond distances ranging from 1.91–2.03 Å. In the fifth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.86–2.03 Å. In the sixth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Re–O bond distances ranging from 1.90–2.04 Å. In the seventh Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.90–2.01 Å. In the eighth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Re–O bond distances ranging from 1.91–1.99 Å. In the ninth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Re–O bond distances ranging from 1.90–2.05 Å. In the tenth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Re–O bond distances ranging from 1.92–2.03 Å. In the eleventh Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Re–O bond distances ranging from 1.92–1.99 Å. In the twelfth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Re–O bond distances ranging from 1.92–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.17+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Re+5.17+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.17+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ti12O24 by Materials Project

Na5Ti12O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.45 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.37 Å. There are eight inequivalent Ti+3.58+ sites. In the first Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the second Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. In the third Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the fourth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the fifth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the sixth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the eighth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, and edges with two ONa2Ti3 square pyramids. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two equivalent ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded to two Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, edges with two ONaTi3 tetrahedra, and an edgeedge with one ONaTi3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.58+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn8O16 by Materials Project

NaMn8O16 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. All Na–O bond lengths are 2.52 Å. There are eight inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fifth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the sixth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the seventh Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eighth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3U7O20 by Materials Project

U7Zr3O20 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.37 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.38 Å. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.38 Å. In the seventh U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.24–2.33 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.30 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the eleventh O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the twelfth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the seventeenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the eighteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the twentieth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Nb2O17 by Materials Project

Zr6Nb2O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.71 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.68 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two ZrO7 pentagonal bipyramids, corners with two equivalent NbO7 pentagonal bipyramids, edges with two ZrO7 pentagonal bipyramids, and edges with two equivalent NbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.27 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one NbO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one NbO7 pentagonal bipyramid, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.28 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one NbO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one NbO7 pentagonal bipyramid, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.28 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.36 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.50 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.48 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.36 Å. In the tenth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two NbO7 pentagonal bipyramids, corners with three ZrO7 pentagonal bipyramids, edges with two NbO7 pentagonal bipyramids, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.29 Å. In the eleventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two NbO7 pentagonal bipyramids, corners with three ZrO7 pentagonal bipyramids, edges with two NbO7 pentagonal bipyramids, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.27 Å. In the twelfth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two ZrO7 pentagonal bipyramids, corners with two equivalent NbO7 pentagonal bipyramids, edges with two ZrO7 pentagonal bipyramids, and edges with two equivalent NbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.28 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with four ZrO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.98–2.22 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.91–2.22 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two ZrO7 pentagonal bipyramids and edges with two ZrO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.91–2.22 Å. In the fourth Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with four ZrO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.98–2.22 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the eighth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the eleventh O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OZr3Nb tetrahedra. In the twelfth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zr4+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the sixteenth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OZr3Nb tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the nineteenth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the twentieth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OZr3Nb tetrahedra. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zr4+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OZr3Nb tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one Nb5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCrO4 by Materials Project

Li2VCrO4 is alpha Po-derived structured and 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 three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.18 Å) and two longer (2.19 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.16–2.23 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.04 Å) and two longer (2.08 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb18P3O50 by Materials Project

Nb18P3O50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Nb+4.72+ sites. In the first Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the second Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the third Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.40 Å. In the fourth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.85–2.35 Å. In the fifth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the sixth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the seventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the eighth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the ninth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.92–2.07 Å. In the tenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.93–2.07 Å. In the eleventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the twelfth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the thirteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. In the fourteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Nb–O bond distances ranging from 1.86–2.30 Å. In the fifteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.40 Å. In the sixteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Nb–O bond distances ranging from 1.86–2.31 Å. In the seventeenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the eighteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb+4.72+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi11O20 by Materials Project

LiTi11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (1.98 Å) Li–O bond length. There are eleven inequivalent Ti+3.55+ sites. In the first Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the third Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fourth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 Å. In the fifth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the sixth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the seventh Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the eighth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the ninth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the tenth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the eleventh Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.55+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.55+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.55+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.55+ atoms to form OTi4 trigonal pyramids that share an edgeedge with one OLiTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the eighth O2- site, O2- is bonded to four Ti+3.55+ atoms to form OTi4 trigonal pyramids that share a cornercorner with one OLiTi3 tetrahedra, an edgeedge with one OLiTi3 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.55+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.55+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.55+ atoms. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Ti+3.55+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.55+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.55+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.55+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Nb2Fe5O12 by Materials Project

Li5Nb2Fe5O12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.02–2.08 Å. In the second Nb2+ site, Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.17 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the tenth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the twelfth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCeO4 by Materials Project

TbCeO4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.41 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.42 Å. In the third Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.41 Å. In the fourth Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.40 Å. There are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the third O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the seventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the ninth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. The Ti–N bond length is 2.04 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.21 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.13 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. Both Ti–N bond lengths are 2.03 Å. There are two shorter (1.95 Å) and two longer (2.18 Å) Ti–O bond lengths. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.20 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the tenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the eleventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the twelfth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the thirteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the fourteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.12 Å. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the fifteenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.01 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the sixteenth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the seventeenth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ti+3.88+ atoms. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fifth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, a cornercorner with one OTi4 trigonal pyramid, and edges with four OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the nineteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the twenty-third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN3O3 octahedra 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 2.09–2.20 Å. There are one shorter (2.20 Å) and one longer (2.31 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–N bond distances ranging from 2.11–2.17 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.19 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Hf–N bond distances ranging from 2.08–2.11 Å. There are a spread of Hf–O bond distances ranging from 2.17–2.29 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.11–2.20 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are one shorter (2.08 Å) and two longer (2.09 Å) Hf–N bond lengths. There are two shorter (2.23 Å) and one longer (2.25 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.19 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.17 Å. There are one shorter (2.18 Å) and one longer (2.30 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.20 Å. The Hf–O bond length is 2.27 Å. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Hf–N bond distances ranging from 2.08–2.17 Å. There are one shorter (2.18 Å) and one longer (2.28 Å) Hf–O bond lengths. In the twelfth 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 53–58°. There are a spread of Hf–N bond distances ranging from 2.14–2.25 Å. The Hf–O bond length is 2.22 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Hf–O bond lengths. In the fourteenth 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 51–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.21 Å. The Hf–O bond length is 2.23 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.19 Å. Both Hf–O bond lengths are 2.17 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.25 Å. There are one shorter (2.14 Å) and one longer (2.24 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first 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 second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six 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 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 fifth 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, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixth 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 three OHf4 trigonal pyramids, corners with eight 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 NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the ninth 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 three OHf4 trigonal pyramids, corners with eight 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 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, and edges with four 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 NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 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 OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight 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 a cornercorner with one NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with nine 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 corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, and edges with four 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 three OHf4 trigonal pyramids, corners with eight 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 third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with nine NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth 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 two OHf4 trigonal pyramids, corners with nine 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 fifth O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9La5Cl33 by Materials Project

Ba9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.73 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.05–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.52 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.26 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.22–3.55 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.63 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.19 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.85 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–3.33 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.20 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–3.00 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–2.99 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–2.95 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form ClBa3La tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form ClBa3La tetrahedra that share corners with ten ClBa3La tetrahedra and edges with four ClBa4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distorted ClBa3La tetrahedra that share corners with ten ClBa3La tetrahedra and edges with four ClBa4 tetrahedra. In the twenty-third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form distorted ClBa2La2 tetrahedra that share corners with ten ClBa4 tetrahedra and edges with four ClBa3La tetrahedra. In the twenty-seventh Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form ClBa3La tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form distorted ClBa2La2 tetrahedra that share corners with ten ClBa3La tetrahedra and edges with four ClBa4 tetrahedra. In the thirty-second Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distorted ClBa3La tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗