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Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.86–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.24 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.19 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.24 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.27 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.22 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.34 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.23 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.23 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.21 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.47 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with three OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.33+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with three OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.33+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.33+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-second O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. There are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.16 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.22 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.27 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.15 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.01–2.24 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.01–2.23 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with three OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.33+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.33+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with five OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.26 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.20 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.26 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.03–2.23 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.33 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 trigonal pyramids and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.03–2.27 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.22 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.15 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.18 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.17 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.25 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.28 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.26 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.17 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.27 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.24 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.24 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.13 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.92–2.47 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.44 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with eight ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with five ZnO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and corners with five InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.01–2.05 Å. In the ninth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with eight ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the tenth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with four ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.38 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with five ZnO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and corners with five InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Zn–O bond distances ranging from 2.01–2.06 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.23–2.27 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with seven ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, and edges with three ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.05–2.47 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.23–2.27 Å. In the fourth In3+ site, In3+ is bonded to four O2- atoms to form distorted InO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.09–2.14 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six InO6 octahedra. There are four shorter (2.24 Å) and two longer (2.25 Å) In–O bond lengths. In the sixth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with seven ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.07–2.31 Å. In the seventh In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with six ZnO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.04–2.33 Å. In the eighth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.23–2.27 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OZn2In2 trigonal pyramids. In the second O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZnIn3 tetrahedra and edges with three OIn4 tetrahedra. In the third O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn4 tetrahedra and corners with two OZn2In2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Zn2+ and one In3+ atom. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OZn2In2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the ninth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the tenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the eleventh O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with four OZn3In tetrahedra, an edgeedge with one OZn2In2 tetrahedra, and edges with two OZn2In2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with six OZn3In tetrahedra, corners with four OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn4 tetrahedra and edges with three OIn4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form distorted corner-sharing OZn3In tetrahedra. In the twentieth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZnIn3 tetrahedra and edges with three OIn4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BiO2)2 by Materials Project

CaBi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three BiO4 tetrahedra, and edges with six BiO6 octahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Ca–O bond lengths are 2.31 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four BiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent BiO6 octahedra. There are five shorter (2.40 Å) and one longer (2.41 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.41 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five BiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.41 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are three shorter (2.38 Å) and three longer (2.41 Å) Ca–O bond lengths. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three CaO4 tetrahedra, corners with three BiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are three shorter (2.28 Å) and one longer (2.30 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four BiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.38–2.43 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are three shorter (2.25 Å) and one longer (2.31 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are three shorter (2.28 Å) and one longer (2.32 Å) Bi–O bond lengths. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.43 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Bi–O bond distances ranging from 2.27–2.30 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five BiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Bi–O bond distances ranging from 2.27–2.30 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.47 Å. In the twelfth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are one shorter (2.26 Å) and three longer (2.27 Å) Bi–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with seven OCaBi3 trigonal pyramids and an edgeedge with one OCa2Bi2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with six OCa2Bi2 trigonal pyramids and edges with two OCaBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCaBi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BiO2)2 by Materials Project

Bi2MgO4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are two shorter (2.08 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three BiO4 trigonal pyramids, and edges with six BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.40 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.44 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.17–2.26 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.54 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.16–2.18 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three MgO4 tetrahedra, corners with three BiO4 trigonal pyramids, edges with two equivalent MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.43 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.47 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Bi–O bond distances ranging from 2.18–2.32 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Bi–O bond distances ranging from 2.21–2.36 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.41 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.51 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the twelfth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Bi–O bond distances ranging from 2.15–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2O4 by Materials Project

MgTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 1.99–2.01 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three TiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is two shorter (1.95 Å) and two longer (1.96 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five TiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. There are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three MgO4 tetrahedra, corners with three TiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.13 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.07–2.15 Å. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ti–O bond distances ranging from 1.90–1.93 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.21 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is one shorter (1.88 Å) and three longer (1.89 Å) Ti–O bond length. In the sixth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ti–O bond distances ranging from 1.87–1.91 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ti–O bond length. In the ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.05–2.23 Å. In the tenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is two shorter (1.90 Å) and two longer (1.92 Å) Ti–O bond length. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.05–2.13 Å. In the twelfth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–O bond distances ranging from 1.86–1.89 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded to one Mg2+ and three Ti3+ atoms to form distorted corner-sharing OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Ti3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti3+ atoms to form distorted corner-sharing OMg2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnO4 by Materials Project

ZnTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.12 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is three shorter (1.90 Å) and one longer (1.93 Å) Ti–O bond length. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.18 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is one shorter (1.87 Å) and three longer (1.89 Å) Ti–O bond length. In the sixth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ti–O bond distances ranging from 1.88–1.90 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.07–2.17 Å. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ti–O bond length. In the ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.23 Å. In the tenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ti–O bond length. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.05–2.13 Å. In the twelfth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is one shorter (1.86 Å) and three longer (1.88 Å) Ti–O bond length. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three TiO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.30 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.25 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.21 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five TiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.25 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.30 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded to three Ti3+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded to two Ti3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ti3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three AgO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.26 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent AgO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.27 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ag–O bond distances ranging from 2.19–2.26 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.29 Å. In the fifth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ag–O bond distances ranging from 2.09–2.21 Å. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ag–O bond distances ranging from 2.17–2.20 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.15 Å. In the eighth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ag–O bond distances ranging from 2.11–2.18 Å. In the ninth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.20 Å. In the tenth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ag–O bond distances ranging from 2.16–2.20 Å. In the eleventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent AgO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.11–2.32 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are one shorter (2.13 Å) and three longer (2.21 Å) Ag–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three AgO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.15–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.23 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.23 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ag3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to four Ag3+ atoms to form a mixture of distorted corner and edge-sharing OAg4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share a cornercorner with one OZnAg3 tetrahedra, corners with two OZnAg3 trigonal pyramids, edges with two OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with six OZn2Ag2 tetrahedra and corners with four OZnAg3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with two equivalent OZnAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, edges with two equivalent OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with five OZnAg3 tetrahedra, corners with two OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with five OZnAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, and edges with two equivalent OZn2Ag2 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ag3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with five OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, and edges with two equivalent OZn2Ag2 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Ag3+ atoms to form distorted OAg4 trigonal pyramids that share corners with five OZn2Ag2 tetrahedra, corners with two equivalent OZnAg3 trigonal pyramids, edges with two equivalent OZnAg3 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with five OZn2Ag2 tetrahedra, corners with two OZnAg3 trigonal pyramids, an edgeedge with one OZnAg3 tetrahedra, and edges with two OAg4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with three OZnAg3 trigonal pyramids, edges with two equivalent OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CuO2)2 by Materials Project

Zn(CuO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.09 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.07 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three CuO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. In the fifth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.88–1.97 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.89–1.93 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.04 Å. In the eighth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Cu–O bond distances ranging from 1.90–1.94 Å. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three CuO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.09 Å. In the tenth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cu–O bond distances ranging from 1.92–1.97 Å. In the eleventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. In the twelfth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cu–O bond distances ranging from 1.89–1.99 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three CuO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.99 Å) and one longer (2.00 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.12 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.14 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.11 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cu3+ atoms. In the fifth O2- site, O2- is bonded to two Cu3+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Cu3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is three shorter (1.98 Å) and one longer (2.01 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Mg–O bond distances ranging from 1.98–2.03 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.08 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–O bond lengths are 1.93 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the fifth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Cu–O bond distances ranging from 1.89–1.98 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.04 Å. In the eighth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is one shorter (1.91 Å) and three longer (1.94 Å) Cu–O bond length. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the tenth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. In the eleventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There is four shorter (1.96 Å) and two longer (2.03 Å) Cu–O bond length. In the twelfth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cu3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form distorted OMg2Cu2 trigonal pyramids that share corners with three OMg2Cu2 trigonal pyramids and edges with two OMgCu3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form distorted corner-sharing OMgCu3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMgCu3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Cu3+ atoms to form distorted corner-sharing OMg2Cu2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(AgO2)2 by Materials Project

Ca(AgO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Ca–O bond distances ranging from 2.24–2.31 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three AgO4 tetrahedra, and edges with six AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.38 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent AgO6 octahedra. There are four shorter (2.30 Å) and two longer (2.36 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.36 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. There are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three CaO4 tetrahedra, corners with three AgO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.37 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.37 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ag–O bond distances ranging from 2.19–2.27 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three CaO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.04–2.22 Å. In the fifth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Ag–O bond distances ranging from 2.10–2.28 Å. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.14 Å) and three longer (2.19 Å) Ag–O bond lengths. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.19 Å. In the eighth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Ag–O bond distances ranging from 2.18–2.23 Å. In the ninth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three CaO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.33 Å. In the tenth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ag–O bond distances ranging from 2.19–2.35 Å. In the eleventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.11–2.20 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ag–O bond distances ranging from 2.16–2.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ag3+ atoms to form distorted OCa2Ag2 tetrahedra that share corners with two OCa2Ag2 tetrahedra, corners with seven OCaAg3 trigonal pyramids, an edgeedge with one OCa2Ag2 tetrahedra, and an edgeedge with one OCa2Ag2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form distorted OCa2Ag2 trigonal pyramids that share corners with two equivalent OCa2Ag2 tetrahedra, corners with seven OCaAg3 trigonal pyramids, and edges with two equivalent OCa2Ag2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ag3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ag3+ atoms to form distorted OCa2Ag2 tetrahedra that share a cornercorner with one OCa2Ag2 tetrahedra, corners with five OCaAg3 trigonal pyramids, and an edgeedge with one OCa2Ag2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with five OCa2Ag2 tetrahedra, corners with four OCaAg3 trigonal pyramids, and edges with two OCaAg3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with four equivalent OCa2Ag2 tetrahedra, corners with five OCaAg3 trigonal pyramids, and edges with two equivalent OCaAg3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with four equivalent OCa2Ag2 tetrahedra and corners with two equivalent OCaAg3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form distorted OCa2Ag2 tetrahedra that share corners with two equivalent OCa2Ag2 tetrahedra and corners with seven OCaAg3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ag3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with four OCa2Ag2 tetrahedra, corners with two OCaAg3 trigonal pyramids, and edges with two OCaAg3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with three equivalent OCa2Ag2 tetrahedra and edges with two equivalent OCaAg3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(AgO2)2 by Materials Project

Mg(AgO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are two shorter (2.03 Å) and two longer (2.08 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AgO4 tetrahedra, and edges with six AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.25 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.21 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Ag–O bond distances ranging from 2.18–2.24 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three MgO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.26 Å. In the fifth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are one shorter (2.10 Å) and three longer (2.20 Å) Ag–O bond lengths. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ag–O bond distances ranging from 2.17–2.20 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.15 Å. In the eighth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ag–O bond distances ranging from 2.13–2.18 Å. In the ninth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three MgO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.05–2.20 Å. In the tenth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are two shorter (2.18 Å) and two longer (2.19 Å) Ag–O bond lengths. In the eleventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.12–2.25 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are one shorter (2.13 Å) and three longer (2.21 Å) Ag–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ag3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ag3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ag3+ atoms. In the fourth O2- site, O2- is bonded to four Ag3+ atoms to form a mixture of distorted edge and corner-sharing OAg4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ag3+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 tetrahedra that share a cornercorner with one OMgAg3 tetrahedra, corners with two OMgAg3 trigonal pyramids, edges with two OMgAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 tetrahedra that share corners with six OMg2Ag2 tetrahedra and corners with six OMgAg3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 tetrahedra that share corners with two equivalent OMgAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, edges with two equivalent OMgAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ag3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Ag3+ atoms to form distorted OMg2Ag2 tetrahedra that share corners with seven OMg2Ag2 tetrahedra, corners with five OMgAg3 trigonal pyramids, an edgeedge with one OMg2Ag2 tetrahedra, and edges with two OMgAg3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMgAg3 tetrahedra, corners with two OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Ag3+ atoms to form distorted OMg2Ag2 tetrahedra that share corners with five OMgAg3 tetrahedra, corners with three OMgAg3 trigonal pyramids, an edgeedge with one OMg2Ag2 tetrahedra, and edges with two OMgAg3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with five OMgAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with seven OMg2Ag2 tetrahedra, corners with five OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Ag3+ atoms to form distorted OMg2Ag2 tetrahedra that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, an edgeedge with one OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Ag3+ atoms to form distorted OMg2Ag2 tetrahedra that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, an edgeedge with one OMg2Ag2 tetrahedra, and edges with two OMgAg3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ag3+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, and edges with two equivalent OMg2Ag2 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Ag3+ atoms to form distorted OAg4 trigonal pyramids that share corners with five OMg2Ag2 tetrahedra, corners with two equivalent OMgAg3 trigonal pyramids, edges with two equivalent OMgAg3 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 tetrahedra that share corners with five OMg2Ag2 tetrahedra, corners with two OMgAg3 trigonal pyramids, an edgeedge with one OMgAg3 tetrahedra, and edges with two OAg4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with three OMgAg3 trigonal pyramids, edges with two equivalent OMgAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O4 by Materials Project

CaTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–75°. There are a spread of Ca–O bond distances ranging from 2.19–2.24 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three TiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.31 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Ca–O bond distances ranging from 2.18–2.24 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.34 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.40 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five TiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.33 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. There are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three CaO4 tetrahedra, corners with three TiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.27 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.17 Å. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Ti–O bond distances ranging from 1.86–1.94 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.20 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–O bond distances ranging from 1.89–1.95 Å. In the sixth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ti–O bond distances ranging from 1.84–1.93 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.10–2.26 Å. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.87–1.98 Å. In the ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.43 Å. In the tenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There is two shorter (1.86 Å) and two longer (1.96 Å) Ti–O bond length. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.17 Å. In the twelfth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ti–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 trigonal pyramids that share a cornercorner with one OCaTi3 tetrahedra, corners with two equivalent OCa2Ti2 trigonal pyramids, and edges with three OCa2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ti3+ atoms to form distorted OCa2Ti2 trigonal pyramids that share a cornercorner with one OCaTi3 tetrahedra, corners with two OCa2Ti2 trigonal pyramids, an edgeedge with one OCaTi3 tetrahedra, and an edgeedge with one OCa2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti3+ atoms to form corner-sharing OCa2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗