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DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two N3- and four O2- atoms to form SnN2O4 octahedra that share corners with five SnN3O3 octahedra and edges with five SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are one shorter (2.13 Å) and one longer (2.14 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.15–2.18 Å. In the second Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.12–2.35 Å. In the third Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN2O4 octahedra and edges with six SnN6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sn–N bond distances ranging from 2.18–2.23 Å. There are a spread of Sn–O bond distances ranging from 2.09–2.25 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 2.09–2.16 Å. There are one shorter (2.38 Å) and one longer (2.48 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.17 Å) and one longer (2.28 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN2O4 octahedra and edges with five SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.15–2.26 Å. In the seventh Sn4+ site, Sn4+ is bonded to six N3- atoms to form SnN6 octahedra that share corners with five SnN4O2 octahedra and edges with five SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sn–N bond distances ranging from 2.22–2.27 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.21 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Sn–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN2O4 octahedra and edges with five SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.29 Å) and one longer (2.33 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with four SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–N bond distances ranging from 2.16–2.23 Å. Both Sn–O bond lengths are 2.20 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with five SnN4O2 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Sn–N bond distances ranging from 2.13–2.23 Å. The Sn–O bond length is 2.51 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN6 octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with five SnN4O2 octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sn–N bond distances ranging from 2.12–2.25 Å. The Sn–O bond length is 2.41 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN2O4 octahedra and edges with five SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.09–2.27 Å. There are one shorter (2.17 Å) and one longer (2.29 Å) Sn–O bond lengths. In the sixteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with five SnN2O4 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.27 Å. The Sn–O bond length is 2.18 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with three OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with three OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sb2O7 by Materials Project

Y2Sb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.60 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.60 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.58 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.41 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.58 Å. In the eleventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.40 Å. In the twelfth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.60 Å. There are eleven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.22–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the seventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.22–2.44 Å. In the eighth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.23–2.43 Å. In the ninth Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the tenth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the eleventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with eight OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the eleventh O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with eight OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY2Sb2 tetrahedra and edges with four OY3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. The O–Sb bond length is 2.03 Å. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY3Sb tetrahedra and edges with four OY2Sb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the eighteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the twenty-first O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. The O–Sb bond length is 2.03 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. The O–Sb bond length is 2.00 Å. In the twenty-eighth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the thirty-second O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY3Sb tetrahedra and edges with four OY2Sb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. The O–Sb bond length is 2.02 Å. In the thirty-sixth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fortieth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the forty-first O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the forty-second O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4OF7 by Materials Project

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.10 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Fe–F bond distances ranging from 2.01–2.15 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.18 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.21 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.13 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.23 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. The Fe–O bond length is 1.85 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 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 corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.17–2.48 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 1.90–2.40 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the fifth 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 1.88–2.79 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.16–2.41 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.42 Å. In the tenth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the twelfth 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 2.00–2.54 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.15 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.11 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.16 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. In the second Mn2+ site, Mn2+ 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 1.95–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.17 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted 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 1.93–2.43 Å. There are twelve 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 LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.11 Å) and two longer (2.20 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.23 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.22 Å. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. There are one shorter (2.12 Å) and one longer (2.25 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.18 Å. In the eighth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.15–2.27 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.20 Å. There are one shorter (2.26 Å) and one longer (2.29 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.21 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. The Hf–O bond length is 2.24 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.20 Å) and one longer (2.23 Å) Hf–O bond lengths. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Hf–N bond distances ranging from 2.14–2.22 Å. The Hf–O bond length is 2.22 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.17 Å) and one longer (2.19 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NH

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li5Mn7Fe3O20 by Materials Project

Li5Mn7Fe3O20 is Spinel-derived structured and 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 to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are fourteen inequivalent Mn+3.71+ sites. In the first Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the third Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the fourth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the fifth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the sixth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the seventh Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the eighth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the ninth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the eleventh Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the twelfth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the thirteenth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourteenth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. 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 six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mn+3.71+, and two Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two OLiMn2Fe tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.71+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.71+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one OLiMn2Fe tetrahedra, corners with six OLiMnFe2 trigonal pyramids, and an edgeedge with one OLiMn2Fe trigonal pyramid. In the twenty-first O2- site, O2- is bonded to one Li1+, one Mn+3.71+, and two Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3OF5 by Materials Project

Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are two shorter (2.08 Å) and four longer (2.11 Å) Fe–F bond lengths. In the second Fe+2.33+ site, Fe+2.33+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeF6 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Fe–O bond lengths are 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.13 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 2.03–2.19 Å. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.17 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.21 Å. In the second Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.24 Å. The Hf–O bond length is 2.26 Å. In the third Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN5O octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.08 Å) and one longer (2.13 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.16–2.30 Å. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN5O octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.22 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.21 Å. In the fifth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. The Hf–O bond length is 2.28 Å. In the sixth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.07–2.14 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.32 Å. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.07–2.10 Å. There are two shorter (2.25 Å) and one longer (2.28 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.20 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN5O octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.14–2.29 Å. The Hf–O bond length is 2.21 Å. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.18 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN5O octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.16 Å) and one longer (2.17 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN5O octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.27 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.20 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.12–2.21 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Hf–O bond lengths. In the fifteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.15–2.25 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN5O octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–N bond distances ranging from 2.14–2.22 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, edges with two NHf4 tetrahedra, and an edgeedge with one NHf4 trigonal pyramid. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.20 Å) and one longer (2.31 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–N bond distances ranging from 2.11–2.17 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.19 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Hf–N bond distances ranging from 2.08–2.11 Å. There are a spread of Hf–O bond distances ranging from 2.17–2.29 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.11–2.20 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are one shorter (2.08 Å) and two longer (2.09 Å) Hf–N bond lengths. There are two shorter (2.23 Å) and one longer (2.25 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.19 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.17 Å. There are one shorter (2.18 Å) and one longer (2.30 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.20 Å. The Hf–O bond length is 2.27 Å. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Hf–N bond distances ranging from 2.08–2.17 Å. There are one shorter (2.18 Å) and one longer (2.28 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.14–2.25 Å. The Hf–O bond length is 2.22 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.21 Å. The Hf–O bond length is 2.23 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.19 Å. Both Hf–O bond lengths are 2.17 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.25 Å. There are one shorter (2.14 Å) and one longer (2.24 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with nine NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fifth O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O5F3 by Materials Project

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.98 Å) and two longer (2.01 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.92 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are one shorter (2.10 Å) and one longer (2.21 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.93 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.07 Å. In the fifth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is two shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.14 Å. In the sixth Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are two shorter (2.02 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.26 Å) and one longer (2.31 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.06–2.14 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.29 Å. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.14 Å) and one longer (2.24 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.14–2.27 Å. There are one shorter (2.13 Å) and one longer (2.23 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.11–2.23 Å. There are one shorter (2.22 Å) and one longer (2.23 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are one shorter (2.07 Å) and one longer (2.09 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.13–2.23 Å. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.22 Å. Both Hf–O bond lengths are 2.26 Å. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.17 Å. There are one shorter (2.21 Å) and one longer (2.25 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.24 Å. There are one shorter (2.27 Å) and one longer (2.29 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.22 Å. The Hf–O bond length is 2.29 Å. In the eleventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.23 Å. There are two shorter (2.13 Å) and one longer (2.20 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. The Hf–O bond length is 2.21 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.27 Å. The Hf–O bond length is 2.21 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.24 Å. The Hf–O bond length is 2.24 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. The Hf–O bond length is 2.30 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two OHf4 tetrahedra, and edges with two OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the third O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2OF3 by Materials Project

Mn2OF3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mn+2.50+ sites. In the first 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 MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.13 Å. In the second 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 44–57°. There are one shorter (2.02 Å) and one longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.08–2.15 Å. In the third 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 38–58°. There is one shorter (1.98 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.13–2.21 Å. In the fourth Mn+2.50+ site, Mn+2.50+ 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 44–57°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.25 Å. In the fifth 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 MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the sixth Mn+2.50+ site, Mn+2.50+ 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 44–59°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.26 Å. In the seventh 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 MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.96 Å) and one longer (2.03 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.09–2.11 Å. In the eighth 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 38–59°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.24 Å. In the ninth Mn+2.50+ site, Mn+2.50+ 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 42–58°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.11 Å. In the tenth 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 MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. Both Mn–O bond lengths are 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are fifteen 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 trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar 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. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP2O7 by Materials Project

LiFeP2O7 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 four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.87–2.35 Å. In the fourth 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 FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.01 Å. In the fifth 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 1.92–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.81–2.00 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 1.80–2.60 Å. In the eighth 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 1.91–2.33 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.30 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.35 Å. In the sixth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the seventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.22 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.20 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 FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with two FeO5 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 1.51–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–51°. 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, 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 bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3OF6 by Materials Project

Li2Fe3OF6 is beta indium sulfide-derived 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 F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six FeOF5 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–71°. There are a spread of Li–F bond distances ranging from 1.87–1.89 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.94 Å. There are a spread of Li–F bond distances ranging from 1.84–1.94 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeO2F4 octahedra, a cornercorner with one LiF4 trigonal pyramid, and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–F bond distances ranging from 1.83–1.91 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 trigonal pyramids that share corners with five FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. The Li–O bond length is 1.87 Å. There are a spread of Li–F bond distances ranging from 1.90–1.96 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 63–75°. There are a spread of Li–F bond distances ranging from 1.87–1.90 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.92 Å. There are a spread of Li–F bond distances ranging from 1.84–1.91 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four FeF6 octahedra, a cornercorner with one LiF4 trigonal pyramid, and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Li–F bond distances ranging from 1.81–1.93 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 trigonal pyramids that share corners with five FeOF5 octahedra and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–74°. The Li–O bond length is 1.93 Å. There are a spread of Li–F bond distances ranging from 1.84–1.96 Å. There are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four FeO2F4 octahedra, corners with three LiF4 trigonal pyramids, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.32 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, corners with two LiOF3 trigonal pyramids, edges with two FeOF5 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.03 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.17–2.50 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, edges with two FeOF5 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–64°. There are a spread of Fe–F bond distances ranging from 2.07–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four FeO2F4 octahedra, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with two FeO2F4 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.27 Å. In the fifth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four FeO2F4 octahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with three FeOF5 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.02 Å) and one longer (2.04 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.19–2.28 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three FeF6 octahedra, corners with two LiF4 tetrahedra, corners with three LiF4 trigonal pyramids, an edgeedge with one FeOF5 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Fe–F bond distances ranging from 2.00–2.32 Å. In the seventh Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four FeF6 octahedra, corners with three LiOF3 trigonal pyramids, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.38 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.19–2.74 Å. In the ninth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.08–2.44 Å. In the tenth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 octahedra that share corners with two equivalent FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with three FeO2F4 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–67°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.42 Å. In the eleventh Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent FeOF5 octahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with three FeO2F4 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–55°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.23 Å. In the twelfth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 octahedra that share corners with five FeO2F4 octahedra, corners with two LiF4 tetrahedra, corners with three LiF4 trigonal pyramids, an edgeedge with one FeOF5 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–67°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to one Li1+ and three Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Fe2+ atoms. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnF5 by Materials Project

Li3MnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–F bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.62 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with six LiF6 octahedra, edges with two MnF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of Li–F bond distances ranging from 1.95–2.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. In the eleventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Li–F bond distances ranging from 1.99–2.19 Å. In the fifteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Li–F bond distances ranging from 1.90–2.27 Å. In the sixteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Li–F bond distances ranging from 1.96–2.25 Å. In the seventeenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with three LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–F bond distances ranging from 1.97–2.18 Å. In the eighteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.94–2.24 Å. In the nineteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Li–F bond distances ranging from 1.95–2.19 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.38 Å. In the twenty-first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Li–F bond distances ranging from 1.96–2.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Li–F bond distances ranging from 1.92–2.36 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.50 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Li–F bond distances ranging from 1.98–2.34 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–F bond distances ranging from 2.06–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, and edges with four LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with two LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Mn–F bond distances ranging from 2.09–2.25 Å. In the fifth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mn–F bond distances ranging from 2.07–2.22 Å. In the sixth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Mn–F bond distances ranging from 2.07–2.25 Å. In the seventh Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the eighth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.18 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with four FLi3Mn2 trigonal bipyramids, corners with two FLi3Mn trigonal pyramids, and edges with three FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three Li1+ and two Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with three FLi4Mn trigonal bipyramids, edges with five FLi4Mn trigonal bipyramids, and an edgeedge with one FLi3Mn trigonal pyramid. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form distorted FLi4Mn trigonal bipyramids that share corners with three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12O7F17 by Materials Project

Mn12O7F17 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ 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 42–64°. The Mn–O bond length is 2.01 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are one shorter (1.99 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.14–2.19 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.21 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is one shorter (1.95 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.14 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. In the sixth Mn+2.58+ site, Mn+2.58+ 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 44–60°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.26 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There is one shorter (1.88 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.37 Å. In the eighth Mn+2.58+ site, Mn+2.58+ 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 43–60°. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.32 Å. In the ninth Mn+2.58+ site, Mn+2.58+ 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 47–57°. There is one shorter (1.91 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.32 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. Both Mn–O bond lengths are 1.97 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.37 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There is one shorter (1.90 Å) and one longer (1.91 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.42 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Fe9Cu3O16 by Materials Project

Fe9Cu3O16 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six FeO6 octahedra. There are five shorter (2.02 Å) and one longer (2.08 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the second O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with eleven OFe3Cu trigonal pyramids and an edgeedge with one OFe4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with twelve OFe3Cu trigonal pyramids and an edgeedge with one OFe4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the seventh O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the eighth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the ninth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu trigonal pyramids that share corners with two equivalent OFe3Cu tetrahedra, corners with seven OFe4 trigonal pyramids, and edges with two OFe3Cu trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the eleventh O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with seven OFe3Cu trigonal pyramids, an edgeedge with one OFe3Cu tetrahedra, and edges with two OFe4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu tetrahedra that share corners with eight OFe3Cu trigonal pyramids and edges with three OFe4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with eleven OFe3Cu trigonal pyramids, an edgeedge with one OFe3Cu tetrahedra, and edges with two OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with eleven OFe3Cu trigonal pyramids, an edgeedge with one OFe3Cu tetrahedra, and edges with two OFe4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine OFe4 trigonal pyramids, and edges with three OFe3Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Fe3+ and one Cu+1.67+ atom to form distorted OFe3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine OFe4 trigonal pyramids, and edges with three OFe3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(CuS2)3 by Materials Project

Y2(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, corners with six CuS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Y–S bond distances ranging from 2.64–2.90 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, corners with six CuS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–S bond distances ranging from 2.64–2.89 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four YS6 octahedra, corners with two CuS4 tetrahedra, edges with two YS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Cu–S bond distances ranging from 2.23–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four YS6 octahedra, corners with two CuS4 tetrahedra, edges with two YS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Cu–S bond distances ranging from 2.23–2.36 Å. In the third Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four YS6 octahedra, corners with two CuS4 tetrahedra, edges with two YS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Y3+ and three Cu2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Y3+ and three Cu2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Y3+ and three Cu2+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu2+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu2+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗