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DOE OSTI2020

Materials Data on KMn2O4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrY8(CuO5)4 by Materials Project

Ba3SrY8(CuO5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.29 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.30 Å. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.28–2.40 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.28–2.38 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.29–2.40 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.33–2.38 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. In the seventh Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. In the eighth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.30 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.31 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.30 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, two Y3+, and one Cu2+ atom to form distorted OBa2SrY2Cu octahedra that share corners with two equivalent OBa2SrY2Cu octahedra and edges with two equivalent OBaSr2Y2Cu octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to three Ba2+, two Y3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Y2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, two Y3+, and one Cu2+ atom to form distorted OBaSr2Y2Cu octahedra that share corners with two equivalent OBaSr2Y2Cu octahedra and edges with two equivalent OBa2SrY2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Y2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er9MnS14 by Materials Project

Er9MnS14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Er–S bond distances ranging from 2.70–3.06 Å. In the second Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–67°. There are a spread of Er–S bond distances ranging from 2.70–2.90 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Er–S bond distances ranging from 2.69–3.02 Å. In the fourth Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–67°. There are a spread of Er–S bond distances ranging from 2.69–2.91 Å. In the fifth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one MnS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Er–S bond distances ranging from 2.63–2.71 Å. In the sixth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Er–S bond distances ranging from 2.63–2.71 Å. In the seventh Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the eighth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MnS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with three equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Er–S bond distances ranging from 2.64–2.75 Å. In the ninth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Er–S bond distances ranging from 2.64–2.78 Å. Mn is bonded to six S atoms to form MnS6 octahedra that share corners with three ErS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with three equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mn–S bond distances ranging from 2.55–2.71 Å. There are fourteen inequivalent S sites. In the first S site, S is bonded to three Er and two equivalent Mn atoms to form SEr3Mn2 trigonal bipyramids that share corners with five SEr3Mn tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3Mn tetrahedra, and edges with five SEr3Mn2 trigonal bipyramids. In the second S site, S is bonded to five Er atoms to form SEr5 trigonal bipyramids that share corners with five SEr4 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the third S site, S is bonded to four Er and one Mn atom to form SEr4Mn trigonal bipyramids that share corners with five SEr3Mn tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr3Mn2 trigonal bipyramids. In the fourth S site, S is bonded to five Er atoms to form SEr5 trigonal bipyramids that share corners with five SEr4 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the fifth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Mn tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mn tetrahedra, and edges with six SEr3Mn2 trigonal bipyramids. In the sixth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr4 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the seventh S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr4 tetrahedra, and edges with six SEr4Mn trigonal bipyramids. In the eighth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mn tetrahedra, and edges with six SEr5 trigonal bipyramids. In the ninth S site, S is bonded to three Er and one Mn atom to form distorted SEr3Mn tetrahedra that share corners with three SEr3Mn tetrahedra, corners with nine SEr3Mn2 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the tenth S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SEr4 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the eleventh S site, S is bonded to four Er atoms to form SEr4 tetrahedra that share corners with three SEr4 tetrahedra, corners with nine SEr3Mn2 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the twelfth S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Mn tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the thirteenth S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Er and two equivalent Mn atoms. In the fourteenth S site, S is bonded in a square co-planar geometry to four Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.41 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.33 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.36 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.30 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.35 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.28 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.29 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.35 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca49Mo12N56O3 by Materials Project

Sr2Ca49Mo12N56O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to six N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.08 Å. There are one shorter (2.63 Å) and one longer (2.73 Å) Sr–O bond lengths. There are twenty-five inequivalent Ca sites. In the first Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with two CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.33–2.93 Å. In the second Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with eight CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ca–N bond distances ranging from 2.40–2.71 Å. In the third Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share a cornercorner with one CaN5O octahedra, a cornercorner with one CaN4O square pyramid, corners with two MoN4 tetrahedra, edges with six CaN6 octahedra, edges with three CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. In the fourth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with three CaN6 octahedra, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, an edgeedge with one CaN4O square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ca–N bond distances ranging from 2.34–2.83 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to five N and one O atom. There are a spread of Ca–N bond distances ranging from 2.47–2.97 Å. The Ca–O bond length is 2.41 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to four N and one O atom. There are a spread of Ca–N bond distances ranging from 2.36–2.45 Å. The Ca–O bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the eighth Ca site, Ca is bonded to four N and one O atom to form CaN4O square pyramids that share corners with two CaN6 octahedra, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, and edges with two CaN5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.49–2.79 Å. The Ca–O bond length is 2.32 Å. In the ninth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three CaN6 octahedra, edges with two CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of Ca–N bond distances ranging from 2.45–2.69 Å. In the tenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Ca–N bond distances ranging from 2.40–2.85 Å. In the eleventh Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two equivalent CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the twelfth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–N bond distances ranging from 2.36–2.75 Å. In the thirteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with three CaN6 octahedra, edges with three CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the fourteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of Ca–N bond distances ranging from 2.46–2.67 Å. The Ca–O bond length is 2.31 Å. In the fifteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN5O octahedra, corners with two CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Ca–N bond distances ranging from 2.43–2.96 Å. The Ca–O bond length is 2.36 Å. In the sixteenth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with six CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with four CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–90°. There are a spread of Ca–N bond distances ranging from 2.34–2.67 Å. In the seventeenth Ca site, Ca is bonded to five N atoms to form CaN5 square pyramids that share corners with five CaN6 octahedra, corners with three MoN4 tetrahedra, edges with four CaN6 octahedra, and an edgeedge with one CaN5 square pyramid. The corner-sharing octahedra tilt angles range from 1–88°. There are a spread of Ca–N bond distances ranging from 2.47–2.59 Å. In the eighteenth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with five CaN6 octahedra, a cornercorner with one CaN4O square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Ca–N bond distances ranging from 2.40–2.59 Å. In the nineteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with three MoN4 tetrahedra, edges with six CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ca–N bond distances ranging from 2.36–2.76 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.04 Å. In the twenty-first Ca site, Ca is bonded to four N and one O atom to form distorted CaN4O square pyramids that share corners with four CaN6 octahedra, a cornercorner with one CaN4O square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, and faces with two equivalent CaN5O octahedra. The corner-sharing octahedra tilt angles range from 34–90°. There are a spread of Ca–N bond distances ranging from 2.48–2.71 Å. The Ca–O bond length is 2.26 Å. In the twenty-second Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.41–3.02 Å. In the twenty-third Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with two CaN6 octahedra, and faces with two equivalent CaN4O square pyramids. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. The Ca–O bond length is 2.30 Å. In the twenty-fourth Ca site, Ca is bonded to five N atoms to form CaN5 trigonal bipyramids that share corners with two CaN5O octahedra, corners with three CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with two CaN6 octahedra, an edgeedge with one CaN5 square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. In the twenty-fifth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with four CaN6 octahedra, corners with two equivalent CaN5 square pyramids, corners with four MoN4 tetrahedra, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–83°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the second Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with three CaN6 octahedra, corners with three CaN5 square pyramids, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Mo–N bond distances ranging from 1.88–1.91 Å. In the third Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one CaN5 trigonal bipyramid, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 8–81°. There are a spread of Mo–N bond distances ranging from 1.87–1.93 Å. In the fourth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with seven CaN6 octahedra and edges with five CaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–84°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the fifth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with two CaN6 octahedra, corners with four CaN5 square pyramids, corners with two equivalent CaN5 trigonal bipyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 square

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al22PbO34 by Materials Project

Al22PbO34 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are fifteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.10 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.10 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.81–1.85 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.74–1.84 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.13 Å. Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.85 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Al3+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8(MnN3)3 by Materials Project

Sr8(MnN3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with five SrN6 pentagonal pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two SrN5 square pyramids, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.58–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with three SrN5 square pyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.71–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with three SrN5 square pyramids, a cornercorner with one SrN5 trigonal bipyramid, edges with two SrN6 pentagonal pyramids, edges with two SrN5 square pyramids, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with five SrN5 square pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.83 Å. In the seventh Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with three SrN6 pentagonal pyramids, corners with two SrN5 trigonal bipyramids, edges with two SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.60–2.85 Å. In the eighth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 pentagonal pyramid, a cornercorner with one SrN5 square pyramid, edges with three SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.54–2.87 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.71–1.76 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.70–1.78 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Mn–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted edge-sharing NSr5Mn octahedra. In the fourth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the fifth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9S10 by Materials Project

Ti9S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ti+2.22+ sites. In the first Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the second Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.63 Å. In the third Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. In the fourth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the fifth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.51 Å. In the sixth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the seventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Ti–S bond distances ranging from 2.36–2.65 Å. In the eighth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.40–2.54 Å. In the ninth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.46–2.53 Å. In the tenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. In the eleventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.64 Å. In the twelfth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Ti–S bond distances ranging from 2.38–2.55 Å. In the thirteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the fourteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.48–2.51 Å. In the fifteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.57 Å. In the sixteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.36–2.57 Å. In the seventeenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Ti–S bond distances ranging from 2.39–2.64 Å. In the eighteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are a spread of Ti–S bond distances ranging from 2.38–2.55 Å. In the nineteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.46–2.52 Å. In the twentieth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.61 Å. In the twenty-first Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-second Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-third Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the twenty-fourth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-fifth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.48–2.50 Å. In the twenty-sixth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.61 Å. In the twenty-seventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.64 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with three STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with four STi5 trigonal bipyramids, edges with three STi6 pentagonal pyramids, edges with four STi5 square pyramids, and an edgeedge with one STi5 trigonal bipyramid. In the second S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share corners with three STi6 pentagonal pyramids, corners with four STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with five STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with two STi5 trigonal bipyramids. In the third S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share corners with two STi6 pentagonal pyramids, corners with three STi5 square pyramids, a cornercorner with one STi5 trigonal bipyramid, edges with four STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with five STi5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with five STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with two STi6 pentagonal pyramids, edges with four STi5 square pyramids, and edges with two STi5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share a cornercorner with one STi6 pentagonal pyramid, corners with three STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with five STi5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share corners with two STi6 pentagonal pyramids, corners with four STi5 square pyramids, corners with three STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with three STi5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with two STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with five STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with four STi6 pentagonal pyramids, and edges with three STi5 square pyramids. In the eighth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share a cornercorner with one STi6 octahedra, corners with two STi5 square pyramids, corners with three STi5 trigonal bipyramids, edges with six STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with three STi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the ninth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share corners with two STi6 pentagonal pyramids, corners with three STi5 square pyramids, a cornercorner with one STi5 trigonal bipyramid, an edgeedge with one STi6 octahedra, edges with five STi6 pentagonal pyramids, edges with two STi5 square pyramids, and edges with four STi5 trigonal bipyramids. In the tenth S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share a cornercorner with one STi6 pentagonal pyramid, corners with four STi5 square pyramids, corners with four STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with six STi6 pentagonal pyramids, and an edgeedge with one STi5 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share a cornercorner with one STi6 octahedra, corners with three STi6 pentagonal pyramids, corners with three STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with three STi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the twelfth S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with two STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with five STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with four STi6 pentagonal pyramids, and edges with three STi5 square pyramids. In the thirteenth S2- site, S2- is bonded to six Ti+2.22+ atoms to form STi6 octahedra that share corners with four STi6 pentagonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al22CdO34 by Materials Project

CdAl22O34 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cd2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.77 Å. There are fifteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.11 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.04 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.81 Å) and one longer (1.82 Å) Al–O bond length. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.11 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+ and three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr24Ta8O43 by Materials Project

Sr24Ta8O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Sr–O bond distances ranging from 2.33–2.59 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Sr–O bond distances ranging from 2.36–2.73 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.96 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with five TaO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.75 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.17 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.81 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Sr–O bond distances ranging from 2.36–2.71 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.74 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sr–O bond distances ranging from 2.39–2.75 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twentieth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, an edgeedge with one SrO7 pentagonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sr–O bond distances ranging from 2.34–2.74 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the twenty-third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 square pyramids, corners with three equivalent TaO5 trigonal bipyramids, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.39–2.69 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.70 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.02 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.98–2.08 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids and a faceface with one SrO7 pentagonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted edge and corner-sharing OSr4Ta square pyramids. In the thirty-second O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7B18O by Materials Project

Li7B18O crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.44–2.62 Å. The Li–O bond length is 1.94 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.41–2.74 Å. In the third Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 2.06 Å. In the fourth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.35–2.59 Å. The Li–O bond length is 1.89 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to eighteen B atoms. There are a spread of Li–B bond distances ranging from 2.45–2.77 Å. In the sixth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.54–2.66 Å. The Li–O bond length is 1.97 Å. In the seventh Li site, Li is bonded in a single-bond geometry to eight B and one O atom. There are a spread of Li–B bond distances ranging from 2.43–2.80 Å. The Li–O bond length is 1.92 Å. There are fifteen inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.64–1.77 Å. In the second B site, B is bonded in a 1-coordinate geometry to two equivalent Li and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.83 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.83 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.73 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.76 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.82 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) B–B bond length. In the eighth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) B–B bond length. In the ninth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.83 Å) B–B bond length. In the eleventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.81 Å. In the twelfth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the thirteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.82 Å. In the fourteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the fifteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. O is bonded to six Li atoms to form corner-sharing OLi6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti5O12 by Materials Project

Li4Ti5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with seven OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with seven OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg7N5 by Materials Project

LiMg7N5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.18 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.10–2.38 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.07–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.04–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two N3- atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Li–N bond lengths. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.12–2.29 Å. There are forty-two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with three MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.08–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with seven MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.09–2.24 Å. In the seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.12–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.05–2.08 Å. In the ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.06–2.22 Å. In the tenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.09–2.23 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.00–2.17 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.14–2.19 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.25 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.05–2.27 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.07–2.09 Å. In the eighteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.15–2.18 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.01–2.14 Å. In the twentieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.05–2.25 Å. In the twenty-first Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.06 Å) and two longer (2.12 Å) Mg–N bond lengths. In the twenty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.21 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with three MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.26 Å. In the twenty-fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.22 Å. In the twenty-seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.24 Å. In the twenty-eighth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with two MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.11–2.23 Å. In the thirtieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, and edges with two MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.30 Å. In the thirty-first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.06–2.28 Å. In the thirty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted Mg

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(V3S4)8 by Materials Project

Tl3(V3S4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent V+2.54+ sites. In the first V+2.54+ site, V+2.54+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.29–2.37 Å. In the second V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.20–2.38 Å. In the third V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of V–S bond distances ranging from 2.36–2.61 Å. In the fourth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of V–S bond distances ranging from 2.27–2.48 Å. In the fifth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of V–S bond distances ranging from 2.37–2.64 Å. In the sixth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.26–2.96 Å. In the seventh V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with four VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of V–S bond distances ranging from 2.37–2.58 Å. In the eighth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with five VS6 octahedra, corners with three VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of V–S bond distances ranging from 2.26–2.43 Å. In the ninth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, edges with two VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the tenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with three VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–S bond distances ranging from 2.31–2.41 Å. In the eleventh V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with three VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of V–S bond distances ranging from 2.31–2.57 Å. In the twelfth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four VS5 trigonal bipyramids, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of V–S bond distances ranging from 2.25–2.49 Å. In the thirteenth V+2.54+ site, V+2.54+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.24–2.47 Å. In the fourteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, edges with two VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of V–S bond distances ranging from 2.44–2.67 Å. In the fifteenth V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.33–2.43 Å. In the sixteenth V+2.54+ site, V+2.54+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.31–2.49 Å. In the seventeenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form a mixture of face and corner-sharing VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of V–S bond distances ranging from 2.30–2.45 Å. In the eighteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of V–S bond distances ranging from 2.27–2.81 Å. In the nineteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of V–S bond distances ranging from 2.36–3.05 Å. In the twentieth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with five VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with two VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of V–S bond distances ranging from 2.34–2.57 Å. In the twenty-first V+2.54+ site, V+2.54+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.36–2.66 Å. In the twenty-second V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of V–S bond distances ranging from 2.37–2.90 Å. In the twenty-third V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.27–2.50 Å. In the twenty-fourth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two VS6 octahedra, corners with three VS5 trigonal bipyramids, and faces with three VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–S bond distances ranging from 2.35–2.59 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.79–3.23 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.88–3.26 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to five V+2.54+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four V+2.54+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.54+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three V+2.54+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-second S2- site, S2- is bonded in a 2-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four V+2.54+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the thirty-first S2- site, S2- is bonded in a 2-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the thirty-second S2- site, S2- is bonded in a distorted pentagonal planar geometry to five V+2.54+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(NiO2)8 by Materials Project

Li7(NiO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. There are four inequivalent Ni+3.12+ sites. In the first Ni+3.12+ site, Ni+3.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.89–2.09 Å. In the second Ni+3.12+ site, Ni+3.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.88–2.04 Å. In the third Ni+3.12+ site, Ni+3.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ni–O bond distances ranging from 1.89–2.03 Å. In the fourth Ni+3.12+ site, Ni+3.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to two Li1+ and three Ni+3.12+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, and edges with eight OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.12+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2Ni3 square pyramid. The corner-sharing octahedra tilt angles range from 5–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.12+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2Ni3 square pyramid. The corner-sharing octahedra tilt angles range from 4–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+3.12+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19Ni23O42 by Materials Project

Li19Ni23O42 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 2.03–2.07 Å. In the second Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ni–O bond distances ranging from 2.03–2.07 Å. In the third Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 2.03–2.05 Å. In the fourth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.11 Å. In the fifth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 2.03–2.07 Å. In the sixth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.91–2.10 Å. In the seventh Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.04 Å. In the eighth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.00–2.05 Å. In the ninth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.92–2.10 Å. In the tenth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the eleventh Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the twelfth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O site, O is bonded to two Li and four Ni atoms to form OLi2Ni4 octahedra that share corners with six OLi2Ni4 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the third O site, O is bonded to two Li and four Ni atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O site, O is bonded to two Li and four Ni atoms to form OLi2Ni4 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the tenth O site, O is bonded to two Li and four Ni atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O site, O is bonded to three Li and three Ni atoms to form OLi3Ni3 octahedra that share corners with six OLi2Ni4 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the thirteenth O site, O is bonded to two Li and four Ni atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifteenth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the seventeenth O site, O is bonded to three Li and three Ni atoms to form OLi3Ni3 octahedra that share corners with six OLi2Ni4 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighteenth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the nineteenth O site, O is bonded to two Li and four Ni atoms to form a mixture of edge and corner-sharing OLi2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the twentieth O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twenty-first O site, O is bonded to three Li and three Ni atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Fe6Co2Mo8O45 by Materials Project

Sr16Mo8Fe6Co2O45 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, faces with four MoO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.64–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, faces with four MoO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.24 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.14 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.02 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent MoO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.63–3.17 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.99 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.08 Å. In the twelfth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent MoO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.63–3.18 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.08 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.04 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.08 Å. There are eight inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.87–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.89–1.99 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one CoO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Mo–O bond distances ranging from 1.89–2.03 Å. In the fifth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.86–2.09 Å. In the sixth Mo+4.50+ site, Mo+4.50+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Mo–O bond distances ranging from 1.89–2.01 Å. In the seventh Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.89–2.06 Å. In the eighth Mo+4.50+ site, Mo+4.50+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–24°. There is three shorter (1.89 Å) and two longer (2.03 Å) Mo–O bond length. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MoO6 octahedra and corners with four equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Fe–O bond distances ranging from 2.04–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MoO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MoO6 octahedra, corners with four equivalent MoO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MoO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MoO6 octahedra, corners with four equivalent MoO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five MoO6 octahedra, a cornercorner with one MoO5 square pyramid, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Co–O bond distances ranging from 1.97–2.15 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+4.50+, and one Co2+ atom to form distorted corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li23Ni17O40 by Materials Project

Li23Ni17O40 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.04–2.06 Å. There are nine inequivalent Ni+3.35+ sites. In the first Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.92–1.98 Å. In the second Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.08 Å. In the third Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the fourth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–O bond distances ranging from 1.88–2.00 Å. In the fifth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the sixth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the seventh Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the eighth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the ninth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.03 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form OLi4Ni2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form OLi4Ni2 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighteenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the nineteenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twentieth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗