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DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.10–2.21 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.26 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.15 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.50 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–F bond distances ranging from 2.10–2.18 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–F bond distances ranging from 2.10–2.21 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–F bond distances ranging from 2.11–2.20 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.47 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.28 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.18 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.17 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.44 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–F bond distances ranging from 2.11–2.24 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.25 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2OF3 by Materials Project

Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. The Mn–O bond length is 1.96 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.12 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Mn–O bond length is 1.99 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.14 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. The Mn–O bond length is 2.00 Å. There are one shorter (2.12 Å) and four longer (2.15 Å) Mn–F bond lengths. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. Both Mn–O bond lengths are 2.00 Å. There are two shorter (2.17 Å) and two longer (2.18 Å) Mn–F bond lengths. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.18 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.11–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Mn15O32 by Materials Project

Na9Mn15O32 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Na–O bond distances ranging from 2.15–2.20 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.33 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Na–O bond distances ranging from 2.16–2.25 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Na–O bond distances ranging from 2.17–2.22 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–75°. There are three shorter (2.18 Å) and one longer (2.21 Å) Na–O bond lengths. There are seven inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.06 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (2.02 Å) Mn–O bond length. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.30 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with eight ONa2Mn2 trigonal pyramids, and edges with three ONa2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with eight ONa2Mn2 trigonal pyramids, and edges with three ONa2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to two Na1+ and two equivalent Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three ONaMn3 tetrahedra, corners with nine ONa2Mn2 trigonal pyramids, and edges with three ONa2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with eight ONaMn3 tetrahedra, corners with four ONa2Mn2 trigonal pyramids, and edges with three ONaMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with eight ONaMn3 tetrahedra, corners with four ONa2Mn2 trigonal pyramids, and edges with three ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 tetrahedra that share corners with nine ONaMn3 tetrahedra, corners with three ONa2Mn2 trigonal pyramids, and edges with three ONaMn3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Mn5O15 by Materials Project

Sr4Mn5O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.89 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–2.90 Å. There are six inequivalent Mn+4.40+ sites. In the first Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the second Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–13°. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the third Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–14°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. In the fifth Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mn–O bond distances ranging from 1.86–2.00 Å. In the sixth Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.40+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+4.40+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+4.40+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+4.40+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+4.40+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+4.40+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+4.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Mn+4.40+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+4.40+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+4.40+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Mn+4.40+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Mn+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Mn+4.40+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Mn+4.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn4(P2O7)4 by Materials Project

Li5Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first 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 1.90–2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Li–O bond distances ranging from 1.83–1.99 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–73°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Li–O bond distances ranging from 1.99–2.35 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 1.96–2.70 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the tenth 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 1.94–2.28 Å. There are eight inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.26 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. In the fifth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, 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 1.90–2.23 Å. In the sixth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.58 Å. In the seventh Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.28 Å. In the eighth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.28 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 corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth 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 28–57°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the fifth 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 32–47°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. 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 corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–48°. 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, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.75+, and one P5+ atom. I

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13(Mn3As4)2 by Materials Project

Li13(Mn3As4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. All Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.52–2.71 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.76 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.78 Å. There are a spread of Li–As bond distances ranging from 2.59–2.74 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are a spread of Li–Li bond distances ranging from 2.64–2.79 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–As bond distances ranging from 2.92–3.10 Å. In the fifth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Li–Li bond lengths. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.59–2.75 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.56–2.79 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the ninth Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. Both Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.53–2.70 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Li–Li bond lengths. Both Li–Mn bond lengths are 2.73 Å. There are a spread of Li–As bond distances ranging from 2.93–3.15 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. The Li–Li bond length is 2.76 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–As bond distances ranging from 2.92–3.11 Å. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.56–2.78 Å. In the thirteenth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.63 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.60 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.66 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.61 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.64 Å. There are eight inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the third As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Li and two Mn atoms. In the sixth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms. In the seventh As site, As is bonded in a 12-coordinate geometry to ten Li and two Mn atoms. In the eighth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn6O18 by Materials Project

Li4Ti3Mn6O18 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–76°. There are a spread of Li–O bond distances ranging from 2.10–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.72 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 2.19–2.52 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four MnO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. There are six inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO5 trigonal bipyramids, edges with six MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with four MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLiTiMn2 trigonal pyramids and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.33+ atoms to form OLi2Mn3 square pyramids that share corners with two equivalent OLi2Mn3 square pyramids, edges with three OLi2Mn3 square pyramids, and edges with two equivalent OLiTiMn2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2Mn3 square pyramids. In the eleventh O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+3.33+ atom to form distorted edge-sharing OLi2Ti2Mn trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Mn+3.33+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 square pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Mn+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and two equivalent Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.44 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. Both Mn–O bond lengths are 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.27 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mn–F bond distances ranging from 2.11–2.29 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn5(Ge3O10)2 by Materials Project

Na3Mn5(Ge3O10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two MnO6 octahedra, corners with four GeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Na–O bond distances ranging from 2.24–2.52 Å. There are six inequivalent Mn+2.60+ sites. In the first Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the second Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six GeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.26 Å. In the third Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five GeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.28 Å. In the fourth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the fifth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. In the sixth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MnO6 octahedra, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ge–O bond distances ranging from 1.78–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MnO6 octahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five MnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.60+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Mn+2.60+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.60+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Mn+2.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Na1+, one Mn+2.60+, and one Ge4+ atom to form distorted ONa2MnGe tetrahedra that share corners with two equivalent ONaMn2Ge trigonal pyramids and an edgeedge with one ONa2MnGe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Na1+, two Mn+2.60+, and one Ge4+ atom to form distorted ONaMn2Ge trigonal pyramids that share corners with two equivalent ONa2MnGe tetrahedra, a cornercorner with one OMn3Ge trigonal pyramid, and an edgeedge with one OMn3Ge trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the nineteenth O2- site, O2- is bonded to three Mn+2.60+ and one Ge4+ atom to form distorted OMn3Ge trigonal pyramids that share a cornercorner with one ONaMn2Ge trigonal pyramid and edges with two OMn3Ge trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMn8Bi3O20 by Materials Project

LaMn8Bi3O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.67 Å. There are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are four shorter (1.96 Å) and one longer (2.07 Å) Mn–O bond lengths. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.73 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.76 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. 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 in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.50+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.50+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+3.50+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+3.50+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.50+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.50+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.50+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Mn8BiO20 by Materials Project

La3Mn8BiO20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.60 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.61 Å. There are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.12 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.65 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.50+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.50+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaHo3Mn8O20 by Materials Project

Ho3LaMn8O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.54 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.34–2.45 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.52 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.59 Å. There are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. 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 in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Mn3V by Materials Project

Mn3Ti2V is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent V, and eight Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.92–3.11 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Ti–V bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.74–2.88 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, two equivalent V, and ten Mn atoms. There are one shorter (2.89 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–V bond lengths are 2.86 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, two equivalent V, and ten Mn atoms. There are one shorter (2.92 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–V bond lengths are 2.86 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent V, and eight Mn atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Ti–V bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.74–2.88 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, two equivalent V, and ten Mn atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Ti–Ti bond lengths. Both Ti–V bond lengths are 2.86 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent V, and eight Mn atoms. The Ti–Ti bond length is 3.11 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Ti–V bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.74–2.88 Å. V is bonded to six Ti, two equivalent V, and four Mn atoms to form distorted VTi6Mn4V2 cuboctahedra that share corners with four equivalent VTi6Mn4V2 cuboctahedra, corners with fourteen MnTi6Mn6 cuboctahedra, edges with two equivalent VTi6Mn4V2 cuboctahedra, edges with four equivalent MnTi6Mn6 cuboctahedra, faces with four equivalent VTi6Mn4V2 cuboctahedra, and faces with fourteen MnTi6Mn2V4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.44 Å) V–V bond lengths. There are a spread of V–Mn bond distances ranging from 2.35–2.49 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti, four equivalent V, and two equivalent Mn atoms to form distorted MnTi6Mn2V4 cuboctahedra that share corners with eighteen MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with eight equivalent VTi6Mn4V2 cuboctahedra, and faces with ten MnTi6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.47 Å. In the second Mn site, Mn is bonded to six Ti and six Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with six equivalent VTi6Mn4V2 cuboctahedra, corners with twelve MnTi6Mn2V4 cuboctahedra, edges with two equivalent MnTi6Mn6 cuboctahedra, edges with four equivalent VTi6Mn4V2 cuboctahedra, faces with two equivalent VTi6Mn4V2 cuboctahedra, and faces with sixteen MnTi6Mn2V4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.49 Å. In the third Mn site, Mn is bonded to six Ti and six Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with eight equivalent VTi6Mn4V2 cuboctahedra, corners with ten MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with four equivalent VTi6Mn4V2 cuboctahedra, and faces with fourteen MnTi6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.39 Å. In the fourth Mn site, Mn is bonded to six Ti, two equivalent V, and four Mn atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with four equivalent VTi6Mn4V2 cuboctahedra, corners with eight MnTi6Mn2V4 cuboctahedra, edges with six equivalent MnTi6Mn4V2 cuboctahedra, faces with six equivalent VTi6Mn4V2 cuboctahedra, and faces with fourteen MnTi6Mn2V4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mn2SbO9 by Materials Project

Ca3Mn2SbO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. There are five inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the fifth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two Mn+4.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with four OCa2Sb2 tetrahedra and edges with three OCa2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted OCa2Sb2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with two equivalent OCa3Mn2 square pyramids and corners with four OCa2MnSb tetrahedra. In the ninth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the tenth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2Sb2 tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2MnSb tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn2 by Materials Project

ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5Sn3O16 by Materials Project

Li4Mn5Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.05 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SnO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Mn–O bond distances ranging from 2.07–2.27 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.97–2.05 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+3.20+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.20+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with six OLiMnSn2 tetrahedra and a cornercorner with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with six OLiMn2Sn tetrahedra and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with eight OLiMnSn2 tetrahedra and an edgeedge with one OLiMn2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMn2Sn tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMn2Sn tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OLiMn2Sn tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, and edges with two OLiMn2Sn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗