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DOE OSTI2020

Materials Data on Sm11Y5O24 by Materials Project

Sm11Y5O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.44 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the fifth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.38 Å. In the sixth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the seventh Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sm–O bond distances ranging from 2.32–2.43 Å. In the eighth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.43 Å. In the ninth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.42 Å. In the tenth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.33–2.42 Å. In the eleventh Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, and edges with six SmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sm–O bond distances ranging from 2.32–2.42 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.29–2.38 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 SmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.28–2.38 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, and edges with six SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the second O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm3Y trigonal pyramids. In the third O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 tetrahedra that share corners with two OSm3Y tetrahedra, corners with ten OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the fifth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, and edges with four OSm2Y2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the eighth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm2Y2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the tenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm2Y2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm3Y trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm3Y trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Y2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm3Y trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm2Y2 tetrahedra, and edges with two OSm2Y2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with three OSm2Y2 tetrahedra, and an edgeedge with one OSm4 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y13O24 by Materials Project

Gd3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first 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, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.39 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, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 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 thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six 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 two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the second 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, 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 third 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, an edgeedge with one GdO6 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 fourth 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, an edgeedge with one GdO6 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 GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 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 sixth 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, an edgeedge with one GdO6 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 seventh 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, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eighth 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, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the ninth 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, 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 tenth 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, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six 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 2.27–2.35 Å. In the twelfth 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, an edgeedge with one GdO6 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 thirteenth 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, an edgeedge with one GdO6 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 twenty-four 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 OGd2Y2 trigonal pyramids and edges with four OGdY3 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 OGd2Y2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the third 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 fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-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 OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth 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 OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OGdY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 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 OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the thirteenth 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 fourteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 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 OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the sixteenth 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 OY4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OGdY3 trigonal pyramids. In the eighteenth 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 nineteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 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 OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OGd2Y2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPb2(SO4)3 by Materials Project

BaPb2(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.13 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.10 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–3.08 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–3.10 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.07 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.07 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.07 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the ninth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the tenth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eleventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the twelfth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-first O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn2O4 by Materials Project

KMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.64 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.64 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.41–2.65 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiC3O10 by Materials Project

(C3BiO7)2(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one C3BiO7 framework. In the C3BiO7 framework, there are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.77 Å. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.79 Å. In the third Bi site, Bi is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.78 Å. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.76 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the ninth O site, O is bonded in a single-bond geometry to one Bi atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one O atom. The O–O bond length is 1.31 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the eighteenth O site, O is bonded in a single-bond geometry to one C and one Bi atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the twenty-eighth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba16Bi16O45 by Materials Project

Ba16Bi16O45 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.32 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.05–3.38 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.10–3.26 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.23 Å. There are sixteen inequivalent Bi+3.62+ sites. In the first Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the second Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.18–2.28 Å. In the third Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. In the fourth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the fifth Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. In the sixth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.19–2.28 Å. In the seventh Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.25 Å) and one longer (2.26 Å) Bi–O bond lengths. In the eighth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. In the ninth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the tenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.19–2.27 Å. In the eleventh Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the twelfth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.19–2.24 Å. In the thirteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Bi–O bond distances ranging from 2.20–2.27 Å. In the fourteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. In the fifteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–O bond distances ranging from 2.20–2.26 Å. In the sixteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the nineteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-first O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-third O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the thirtieth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirty-first O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the thirty-third O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the thirty-fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the thirty-sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-seventh O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHO2 by Materials Project

FeOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.90–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO5 trigonal bipyramids and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.34 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with two FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, and edges with three FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.92–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the ninth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.85–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO5 trigonal bipyramids and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. In the eleventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. In the twelfth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Fe–O bond distances ranging from 1.90–2.19 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five FeO5 trigonal bipyramids, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Fe–O bond distances ranging from 1.88–2.24 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO5 trigonal bipyramids and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.60 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to two Fe3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Fe3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Fe3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(Bi9O14)2 by Materials Project

CdCd(Bi9O14)4 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one cadmium molecule and one Cd(Bi9O14)4 framework. In the Cd(Bi9O14)4 framework, Cd2+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (2.75 Å) Cd–O bond lengths. There are thirty-six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.89 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.93 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.03 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.85 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.68 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.85 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.01 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.40 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.83 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.69 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.92 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.40 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.51 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.45 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.46 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.50 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.96 Å. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.58 Å. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.67 Å. In the thirtieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.86 Å. In the thirty-first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.96 Å. In the thirty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.78 Å. In the thirty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.98 Å. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.91 Å. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.74 Å. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.12 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Bi3+ and two O2- atoms. There are one shorter (1.51 Å) and one longer (2.55 Å) O–O bond lengths. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three Bi3+ atoms to form distorted corner-sharing OCdBi3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the forty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fiftieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the fifty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Bi3+ and one O2- atom. In the fifty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta22(CuS12)3 by Materials Project

Ta22(CuS12)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-two inequivalent Ta+3.14+ sites. In the first Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.50 Å. In the third Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the fourth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.44–2.53 Å. In the fifth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.45–2.50 Å. In the sixth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the seventh Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the eighth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the ninth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.47–2.58 Å. In the tenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the eleventh Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the twelfth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.46–2.65 Å. In the thirteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. In the fourteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.44–2.53 Å. In the fifteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ta–S bond distances ranging from 2.47–2.57 Å. In the sixteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ta–S bond distances ranging from 2.47–2.57 Å. In the seventeenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.47–2.58 Å. In the eighteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.46–2.65 Å. In the nineteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the twentieth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. In the twenty-first Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.56 Å. In the twenty-second Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.35 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.35 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.36 Å. There are thirty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Ta+3.14+ and three Cu1+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Ta+3.14+ and three Cu1+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.14+ and two equivalent Cu1+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the sixteenth S2- site, S2- is bonded to four Ta+3.14+ atoms to form distorted STa4 trigonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, corners with two equivalent STa4 trigonal pyramids, and edges with two equivalent STa6 pentagonal pyramids. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twentieth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, edges with six STa6 pentagonal pyramids, and edges with two equivalent STa4 trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.14+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-fourth S2- site, S2- is bonded to six Ta+3.14+ atoms to form a mixture of distorted edge and corner-sharing STa6 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent STa6 pentagonal pyramids, a cornercorner with one STa4 trigonal pyramid, and edges with seven STa6 pentagonal pyramids. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-eighth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent STa6 pentagonal pyramids, a cornercorner with one STa4 trigonal pyramid, and edges with seven STa6 pentagonal pyramids. In the twenty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.14+ atoms. In the thirty-first S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, edges with six STa6 pentagonal pyramids, and edges with two equivalent STa4 trigonal pyramids. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the thirty-third S2- site, S2- is bonded to four Ta+3.14+ atoms to form distorted STa4 trigonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, corners with two equivalent STa4 trigonal pyramids, and edges with two equivalent STa6 pentagonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Fe5O12 by Materials Project

Ti3Fe5O12 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Ti–O bond distances ranging from 1.88–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ti–O bond distances ranging from 1.86–2.30 Å. There are ten inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Fe–O bond distances ranging from 2.06–2.27 Å. In the sixth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the seventh Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the eighth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the ninth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the tenth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Fe–O bond distances ranging from 2.08–2.25 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the sixth O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the ninth O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form distorted OTiFe3 trigonal pyramids that share corners with three OTiFe3 trigonal pyramids and edges with two OTi2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ti4+ and two Fe+2.40+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with three OTi2Fe2 trigonal pyramids and an edgeedge with one OTiFe3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the fifteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the seventeenth O2- site, O2- is bonded to two Ti4+ and two Fe+2.40+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.40+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the seventeenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the eighteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twentieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twenty-first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the twenty-fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the twenty-fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the twenty-seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the twenty-eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the twenty-ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the thirtieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fortieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the forty-second O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2O3 by Materials Project

Cr2O3 is Corundum-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are five shorter (2.03 Å) and one longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. 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 a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cr–O bond lengths are 2.03 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eighth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the tenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the thirteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the fourteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAsO4 by Materials Project

GaAsO4 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ga–O bond distances ranging from 1.91–2.18 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ga–O bond distances ranging from 1.93–2.16 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ga–O bond distances ranging from 1.93–2.15 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ga–O bond distances ranging from 1.94–2.03 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.93–2.09 Å. There are nine inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.79–1.91 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with three GaO6 octahedra, corners with three AsO6 octahedra, and edges with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. In the fourth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one AsO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the fifth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one AsO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the sixth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of As–O bond distances ranging from 1.85–1.94 Å. In the seventh As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the eighth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.79–1.91 Å. In the ninth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with three GaO6 octahedra, corners with three AsO6 octahedra, and edges with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(La2Se3)4 by Materials Project

Ca(La2Se3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.02–3.28 Å. There are sixteen inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the second La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the third La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.25 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.26 Å. In the sixth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.25 Å. In the seventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.28 Å. In the eighth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the ninth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. In the tenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. In the eleventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the twelfth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.27 Å. In the thirteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the fourteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.26 Å. In the sixteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the thirteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fourteenth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fifteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octa

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn20O40 by Materials Project

Li9Mn20O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are twenty inequivalent Mn+3.55+ sites. In the first Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the fourth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fifth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the sixth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the eighth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the ninth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the tenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the twelfth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the thirteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the fourteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fifteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the seventeenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eighteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the nineteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the twentieth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the thirty-six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Bi5O12 by Materials Project

Sm3Bi5O12 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.40 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sm–O bond distances ranging from 2.33–2.45 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.36–2.38 Å. In the fifth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sm–O bond distances ranging from 2.37–2.39 Å. In the sixth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sm–O bond distances ranging from 2.36–2.39 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.54 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.52 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSmBi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 tetrahedra that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, edges with two OSm2Bi2 tetrahedra, and edges with two OSmBi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, edges with two OSm2Bi2 tetrahedra, and edges with two OSmBi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm2Bi2 tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Bi3+ atom to form distorted OSm3Bi tetrahedra that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSmBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSmBi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, an edgeedge with one OSm2Bi2 tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Sm3+ and one Bi3+ atom to form distorted OSm3Bi tetrahedra that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twenty-third O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy29Y3O48 by Materials Project

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

36 MATERIALS SCIENCE↗