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DOE OSTI2020

Materials Data on K7(Bi3O8)3 by Materials Project

K7(Bi3O8)3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.05 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BiO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.02–3.27 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.00–3.29 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.98–3.30 Å. There are three inequivalent Bi+4.56+ sites. In the first Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.17 Å. In the second Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. In the third Bi+4.56+ site, Bi+4.56+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.78–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the fifth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti19O30 by Materials Project

Ti19O30 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ti+3.16+ sites. In the first Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. In the third Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.08 Å. In the fourth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the sixth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the seventh Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the eighth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the ninth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the tenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the eleventh Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the twelfth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the thirteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 2.00–2.09 Å. In the fourteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the fifteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the sixteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the seventeenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the eighteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the nineteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.16+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.16+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.16+ atoms. In the sixteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twentieth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twenty-second O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.16+ atoms. In the thirtieth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on SrCrO3 by Materials Project

SrCrO3 is (Cubic) Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Sr–O bond distances ranging from 2.73–2.89 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Sr–O bond distances ranging from 2.72–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Sr–O bond distances ranging from 2.72–2.89 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Sr–O bond distances ranging from 2.72–2.89 Å. There are six inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cr–O bond distances ranging from 1.86–1.99 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cr–O bond distances ranging from 1.86–1.99 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cr–O bond distances ranging from 1.86–2.00 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Cr–O bond distances ranging from 1.86–2.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLaNb4O12 by Materials Project

LiLaNb4O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with two equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.83 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Li–O bond lengths are 2.69 Å. In the third Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with two equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with three LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with three LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with two LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.82 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two La3+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two La3+, and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two La3+, and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two equivalent Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Rh8O27 by Materials Project

Ba9Rh8O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six RhO6 octahedra, faces with two BaO12 cuboctahedra, and faces with five RhO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. In the eighth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. In the ninth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.43 Å. In the tenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. In the twelfth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.87–3.31 Å. In the thirteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. In the fourteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. In the fifteenth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.33 Å. In the seventeenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. In the eighteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.39 Å. There are sixteen inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.89–2.10 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Rh–O bond distances ranging from 2.00–2.06 Å. In the third Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.00–2.05 Å. In the fourth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.05 Å. In the fifth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the sixth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.92–2.08 Å. In the seventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the eighth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the ninth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.99–2.05 Å. In the tenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the eleventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Rh–O bond distances ranging from 1.93–2.07 Å. In the twelfth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the thirteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.92–2.09 Å. In the fourteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Rh–O bond distances ranging from 2.00–2.04 Å. In the fifteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.90–2.11 Å. In the sixteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 1.92–2.06 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to four Ba and one Rh atom to form distorted OBa4Rh trigonal bipyramids that share corners with four OBa4Rh2 octahedra, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with two OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded in a 1-coordinate geometry to four Ba and one Rh atom. In the third O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with three OBa4Rh2 octahedra, faces with two OBa4Rh2 octahedra, and faces with two OBa4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and one Rh atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ba and two Rh atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Ba and two Rh atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-first O site, O is bonded to three Ba and two Rh atoms to form distorted corner-sharing OBa3Rh2 square pyramids. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-sixth O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with three OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the twenty-seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7SrCoCu7O24 by Materials Project

Ba7SrCoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.89 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.84 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (1.99 Å) and two longer (2.06 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.99 Å) and three longer (2.00 Å) Cu–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to four Ba and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second O site, O is bonded to four Ba and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to four Ba, one Co, and one Cu atom to form a mixture of distorted corner, edge, and face-sharing OBa4CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa4Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fifth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with twenty OBa4Cu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with seven OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to three Ba, one Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSm(CoO3)2 by Materials Project

SmLa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.68 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.68 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Sm–O bond lengths are 2.65 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.68 Å) and four longer (2.70 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All La–O bond lengths are 2.70 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SmO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.68 Å) and four longer (2.70 Å) La–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.89 Å) and one longer (1.90 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa(CoO3)2 by Materials Project

SrCa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.72 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Sr–O bond lengths are 2.72 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.72 Å) Sr–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.69 Å) and eight longer (2.71 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ca–O bond lengths are 2.69 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.69 Å) and eight longer (2.71 Å) Ca–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.91 Å) and one longer (1.92 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Fe7CoO24 by Materials Project

BaSr7Fe7CoO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. All Ba–O bond lengths are 2.81 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.79 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are nine shorter (2.77 Å) and three longer (2.78 Å) Sr–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.90 Å) and three longer (1.91 Å) Co–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to one Ba, three Sr, and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O site, O is bonded to one Ba, three Sr, one Fe, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBaSr3Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OBaSr3Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with seven OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Fe, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaMn2O6 by Materials Project

SrCaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.75 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.74 Å) Sr–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.72 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ca–O bond lengths are 2.70 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.73 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.92 Å) and five longer (1.93 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSm(NiO3)2 by Materials Project

SmLa(NiO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.71 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.68–2.71 Å. In the third Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.68 Å) Sm–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.74 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.74 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.73 Å) La–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.91 Å) and one longer (1.92 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Ni3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg14NbCr by Materials Project

Mg14NbCr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with sixteen MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Nb bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cr bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with sixteen MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Nb bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cr bond lengths are 3.16 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.16 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Nb, and one Cr atom to form distorted MgMg10NbCr cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Nb2 cuboctahedra, a faceface with one NbMg12 cuboctahedra, a faceface with one CrMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. The Mg–Nb bond length is 3.06 Å. The Mg–Cr bond length is 3.07 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Nb2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg10Nb2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, corners with twelve MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Nb2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgMg10Nb2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6TiCd by Materials Project

Mg6TiCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Cd atoms to form distorted MgMg8Ti2Cd2 cuboctahedra that share corners with four equivalent TiMg10Cd2 cuboctahedra, corners with four equivalent CdMg10Ti2 cuboctahedra, corners with ten equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent TiMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Ti bond lengths. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Cd atoms to form distorted MgMg8Ti2Cd2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent TiMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Ti2 cuboctahedra, edges with ten MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.24 Å. Both Mg–Ti bond lengths are 3.07 Å. Both Mg–Cd bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent TiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with six equivalent CdMg10Ti2 cuboctahedra, and faces with twelve MgMg8Ti2Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ti bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent CdMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Cd2 cuboctahedra, and faces with twelve MgMg8Ti2Cd2 cuboctahedra. Both Mg–Cd bond lengths are 3.10 Å. Ti is bonded to ten Mg and two equivalent Cd atoms to form TiMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Ti2 cuboctahedra, corners with six equivalent TiMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent CdMg10Ti2 cuboctahedra, edges with sixteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. Both Ti–Cd bond lengths are 3.14 Å. Cd is bonded to ten Mg and two equivalent Ti atoms to form CdMg10Ti2 cuboctahedra that share corners with four equivalent TiMg10Cd2 cuboctahedra, corners with six equivalent CdMg10Ti2 cuboctahedra, corners with eight equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent TiMg10Cd2 cuboctahedra, edges with sixteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on MgCd by Materials Project

MgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with nine MgMg5Cd7 cuboctahedra, corners with nine equivalent CdMg8Cd4 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. In the second Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with nine MgMg5Cd7 cuboctahedra, corners with nine equivalent CdMg8Cd4 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg8Cd4 cuboctahedra. There are two shorter (3.14 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. In the third Mg site, Mg is bonded to four Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with eighteen CdMg7Cd5 cuboctahedra, edges with four equivalent CdMg8Cd4 cuboctahedra, edges with fourteen MgMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg8Cd4 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Cd bond distances ranging from 3.03–3.21 Å. In the fourth Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with nine MgMg5Cd7 cuboctahedra, corners with nine equivalent CdMg8Cd4 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg8Cd4 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. In the fifth Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with nine MgMg5Cd7 cuboctahedra, corners with nine equivalent CdMg8Cd4 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg8Cd4 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with eighteen MgMg5Cd7 cuboctahedra, edges with four equivalent MgMg4Cd8 cuboctahedra, edges with fourteen CdMg8Cd4 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg8Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with nine equivalent MgMg4Cd8 cuboctahedra, corners with nine CdMg7Cd5 cuboctahedra, edges with eight MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with nine CdMg8Cd4 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.22 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with nine equivalent MgMg4Cd8 cuboctahedra, corners with nine CdMg7Cd5 cuboctahedra, edges with eight MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with nine CdMg8Cd4 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.22 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with nine equivalent MgMg4Cd8 cuboctahedra, corners with nine CdMg7Cd5 cuboctahedra, edges with eight MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with nine CdMg8Cd4 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. Both Cd–Cd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6MnNb by Materials Project

Mg6NbMn is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Nb, and two equivalent Mn atoms to form distorted MgMg8Mn2Nb2 cuboctahedra that share corners with four equivalent MnMg10Nb2 cuboctahedra, corners with fourteen MgMg8Mn2Nb2 cuboctahedra, edges with two equivalent MnMg10Nb2 cuboctahedra, edges with four equivalent NbMg10Mn2 cuboctahedra, edges with twelve MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Mn2Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.17 Å. Both Mg–Nb bond lengths are 3.07 Å. There are one shorter (2.90 Å) and one longer (3.41 Å) Mg–Mn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form distorted MgMg10Mn2 cuboctahedra that share corners with four equivalent MnMg10Nb2 cuboctahedra, corners with fourteen MgMg8Mn2Nb2 cuboctahedra, edges with two equivalent MnMg10Nb2 cuboctahedra, edges with sixteen MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, faces with six equivalent NbMg10Mn2 cuboctahedra, and faces with twelve MgMg8Mn2Nb2 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.06 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Nb, and two equivalent Mn atoms to form distorted MgMg8Mn2Nb2 cuboctahedra that share corners with four equivalent NbMg10Mn2 cuboctahedra, corners with fourteen MgMg8Mn2Nb2 cuboctahedra, edges with two equivalent NbMg10Mn2 cuboctahedra, edges with four equivalent MnMg10Nb2 cuboctahedra, edges with twelve MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Mn2Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.22 Å. There are one shorter (2.97 Å) and one longer (3.34 Å) Mg–Nb bond lengths. Both Mg–Mn bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10Mn2 cuboctahedra, corners with fourteen MgMg8Mn2Nb2 cuboctahedra, edges with two equivalent NbMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with six equivalent MnMg10Nb2 cuboctahedra, and faces with twelve MgMg8Mn2Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.03 Å. Nb is bonded to ten Mg and two equivalent Mn atoms to form NbMg10Mn2 cuboctahedra that share corners with six equivalent NbMg10Mn2 cuboctahedra, corners with twelve MgMg8Mn2Nb2 cuboctahedra, edges with four equivalent MnMg10Nb2 cuboctahedra, edges with fourteen MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Mn2Nb2 cuboctahedra. Both Nb–Mn bond lengths are 2.73 Å. Mn is bonded to ten Mg and two equivalent Nb atoms to form distorted MnMg10Nb2 cuboctahedra that share corners with six equivalent MnMg10Nb2 cuboctahedra, corners with twelve MgMg8Mn2Nb2 cuboctahedra, edges with four equivalent NbMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Mn2Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on LiMg6Sb by Materials Project

LiMg6Sb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Sb atoms to form LiMg10Sb2 cuboctahedra that share corners with six equivalent LiMg10Sb2 cuboctahedra, corners with twelve MgLi2Mg8Sb2 cuboctahedra, edges with four equivalent SbLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Sb2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.13–3.24 Å. Both Li–Sb bond lengths are 3.12 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Sb atoms to form distorted MgLi2Mg8Sb2 cuboctahedra that share corners with four equivalent LiMg10Sb2 cuboctahedra, corners with fourteen MgLi2Mg8Sb2 cuboctahedra, edges with two equivalent LiMg10Sb2 cuboctahedra, edges with four equivalent SbLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.28 Å. Both Mg–Sb bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Sb2 cuboctahedra, corners with fourteen MgLi2Mg8Sb2 cuboctahedra, edges with two equivalent LiMg10Sb2 cuboctahedra, edges with sixteen MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with six equivalent SbLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Sb2 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Sb atoms to form distorted MgLi2Mg8Sb2 cuboctahedra that share corners with four equivalent SbLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Sb2 cuboctahedra, edges with two equivalent SbLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Sb2 cuboctahedra, edges with twelve MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. There are one shorter (3.14 Å) and one longer (3.25 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent SbLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Sb2 cuboctahedra, edges with two equivalent SbLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Sb2 cuboctahedra, and faces with twelve MgLi2Mg8Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.22 Å. Sb is bonded to two equivalent Li and ten Mg atoms to form SbLi2Mg10 cuboctahedra that share corners with six equivalent SbLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Sb2 cuboctahedra, edges with four equivalent LiMg10Sb2 cuboctahedra, edges with fourteen MgLi2Mg8Sb2 cuboctahedra, faces with two equivalent LiMg10Sb2 cuboctahedra, faces with two equivalent SbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6AlGa by Materials Project

Mg6GaAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ga, and two equivalent Al atoms to form distorted MgMg8Al2Ga2 cuboctahedra that share corners with four equivalent AlMg10Ga2 cuboctahedra, corners with fourteen MgMg8Al2Ga2 cuboctahedra, edges with two equivalent AlMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Al2 cuboctahedra, edges with twelve MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, and faces with sixteen MgMg8Al2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. Both Mg–Ga bond lengths are 3.11 Å. There are one shorter (3.08 Å) and one longer (3.11 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form distorted MgMg10Al2 cuboctahedra that share corners with four equivalent AlMg10Ga2 cuboctahedra, corners with fourteen MgMg8Al2Ga2 cuboctahedra, edges with two equivalent AlMg10Ga2 cuboctahedra, edges with sixteen MgMg8Al2Ga2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, faces with six equivalent GaMg10Al2 cuboctahedra, and faces with twelve MgMg8Al2Ga2 cuboctahedra. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ga, and two equivalent Al atoms to form distorted MgMg8Al2Ga2 cuboctahedra that share corners with four equivalent GaMg10Al2 cuboctahedra, corners with fourteen MgMg8Al2Ga2 cuboctahedra, edges with two equivalent GaMg10Al2 cuboctahedra, edges with four equivalent AlMg10Ga2 cuboctahedra, edges with twelve MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, and faces with sixteen MgMg8Al2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.11 Å. There are one shorter (3.07 Å) and one longer (3.12 Å) Mg–Ga bond lengths. Both Mg–Al bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaMg10Al2 cuboctahedra, corners with fourteen MgMg8Al2Ga2 cuboctahedra, edges with two equivalent GaMg10Al2 cuboctahedra, edges with sixteen MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with six equivalent AlMg10Ga2 cuboctahedra, and faces with twelve MgMg8Al2Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.08 Å. Ga is bonded to ten Mg and two equivalent Al atoms to form distorted GaMg10Al2 cuboctahedra that share corners with six equivalent GaMg10Al2 cuboctahedra, corners with twelve MgMg8Al2Ga2 cuboctahedra, edges with four equivalent AlMg10Ga2 cuboctahedra, edges with fourteen MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, and faces with sixteen MgMg8Al2Ga2 cuboctahedra. Both Ga–Al bond lengths are 3.13 Å. Al is bonded to ten Mg and two equivalent Ga atoms to form AlMg10Ga2 cuboctahedra that share corners with six equivalent AlMg10Ga2 cuboctahedra, corners with twelve MgMg8Al2Ga2 cuboctahedra, edges with four equivalent GaMg10Al2 cuboctahedra, edges with fourteen MgMg8Al2Ga2 cuboctahedra, faces with two equivalent GaMg10Al2 cuboctahedra, faces with two equivalent AlMg10Ga2 cuboctahedra, and faces with sixteen MgMg8Al2Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(ZnGa)3 by Materials Project

Zr2(ZnGa)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Zn and six Ga atoms to form ZrZn6Ga6 cuboctahedra that share corners with twelve equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, edges with twelve GaZr4Zn6Ga2 cuboctahedra, faces with six equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with six GaZr4Zn6Ga2 cuboctahedra. There are a spread of Zr–Zn bond distances ranging from 2.87–2.92 Å. There are two shorter (2.86 Å) and four longer (2.87 Å) Zr–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with four equivalent ZnZr4Zn4Ga4 cuboctahedra, corners with eight equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Ga8 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six GaZr4Zn6Ga2 cuboctahedra, and faces with eight ZnZr4Zn4Ga4 cuboctahedra. All Zn–Zn bond lengths are 2.87 Å. All Zn–Ga bond lengths are 2.86 Å. In the second Zn site, Zn is bonded to four equivalent Zr and eight Ga atoms to form ZnZr4Ga8 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Ga8 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.92 Å) Zn–Ga bond lengths. In the third Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with sixteen GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with four equivalent GaZr4Zn6Ga2 cuboctahedra, and faces with ten ZnZr4Zn4Ga4 cuboctahedra. All Zn–Ga bond lengths are 2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Zr, six Zn, and two equivalent Ga atoms to form distorted GaZr4Zn6Ga2 cuboctahedra that share corners with twelve equivalent GaZr4Zn6Ga2 cuboctahedra, edges with four equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. Both Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form distorted GaZr4Zn4Ga4 cuboctahedra that share corners with four equivalent GaZr4Zn4Ga4 cuboctahedra, corners with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗