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DOE OSTI2020

Materials Data on Li8MnFe7(BO3)8 by Materials Project

Li8MnFe7(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.28 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.29 Å. In the seventh Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.29 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share corners with two OLiFe2B tetrahedra and corners with two OLi2FeB trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share corners with two equivalent OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share corners with three OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5LiFe2P2(CO7)2 by Materials Project

Na5LiFe2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.90 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.86 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the ninth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.78 Å. In the second 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 2.10–2.36 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.13–2.32 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.62 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.27 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third 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 NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 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 NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–49°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7AlH2C4(O3F)4 by Materials Project

Na7AlC4H2(O3F)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent NaO5F octahedra, edges with two equivalent AlO2F4 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 74°. There are two shorter (2.37 Å) and two longer (2.51 Å) Na–O bond lengths. Both Na–F bond lengths are 2.30 Å. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with two equivalent NaO5F octahedra, edges with two equivalent AlO2F4 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.40 Å) and two longer (2.44 Å) Na–O bond lengths. Both Na–F bond lengths are 2.24 Å. In the third Na1+ site, Na1+ is bonded to two equivalent O2- and four F1- atoms to form NaO2F4 octahedra that share corners with four NaO5F octahedra, edges with two equivalent AlO2F4 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 70–77°. Both Na–O bond lengths are 2.30 Å. There are two shorter (2.38 Å) and two longer (2.43 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form NaO5F octahedra that share a cornercorner with one AlO2F4 octahedra, corners with two NaO4F2 octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 45–77°. There are a spread of Na–O bond distances ranging from 2.39–2.57 Å. The Na–F bond length is 2.26 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one AlO2F4 octahedra, corners with two NaO4F2 octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. The Na–F bond length is 2.21 Å. Al3+ is bonded to two equivalent O2- and four F1- atoms to form AlO2F4 octahedra that share corners with four NaO5F octahedra and edges with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. Both Al–O bond lengths are 1.97 Å. All Al–F bond lengths are 1.84 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(AgO2)4 by Materials Project

Mn3(AgO2)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.06 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.30 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Ag–O bond lengths are 2.25 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.87 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.51 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.15 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.71 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.57 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.88 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.55 Å. In the tenth Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ag–O bond distances ranging from 2.31–2.62 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.42 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.32 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.65 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.13–2.70 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Ag–O bond lengths. In the sixteenth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn4+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the sixteenth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and two Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca3Zr2Si4(O5F)3 by Materials Project

Na3Ca3Zr2Si4(O5F)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. The Na–F bond length is 2.24 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. The Na–F bond length is 2.28 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. There are a spread of Na–F bond distances ranging from 2.31–2.93 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.17–2.82 Å. The Ca–F bond length is 2.70 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one ZrO6 pentagonal pyramid. There are a spread of Zr–O bond distances ranging from 1.98–2.31 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 pentagonal pyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.95–2.49 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both Si–O bond lengths are 1.63 Å. The Si–F bond length is 1.69 Å. In the second Si4+ site, Si4+ is bonded to three O2- and two F1- atoms to form edge-sharing SiO3F2 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.88 Å. There is one shorter (1.65 Å) and one longer (1.76 Å) Si–F bond length. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 pentagonal pyramid and an edgeedge with one SiO3F2 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Ca2+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ca2+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, two equivalent Zr4+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent Zr4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and one Si4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl11O17 by Materials Project

KAl11O17 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.13 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3NCl6 by Materials Project

Nd3NCl6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Nd–N bond length is 2.26 Å. There are a spread of Nd–Cl bond distances ranging from 2.79–3.15 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and six Cl1- atoms. The Nd–N bond length is 2.32 Å. There are a spread of Nd–Cl bond distances ranging from 2.80–3.02 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both Nd–N bond lengths are 2.38 Å. There are a spread of Nd–Cl bond distances ranging from 2.78–3.23 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with three equivalent ClNd4 tetrahedra, an edgeedge with one NNd4 tetrahedra, and an edgeedge with one ClNd4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Nd3+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Nd3+ atoms to form distorted ClNd4 tetrahedra that share corners with three equivalent NNd4 tetrahedra, an edgeedge with one NNd4 tetrahedra, and an edgeedge with one ClNd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12C6I17 by Materials Project

La12C6I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.75–2.91 Å. There are two shorter (3.34 Å) and two longer (3.37 Å) La–I bond lengths. In the second La3+ site, La3+ is bonded to one C+3.17- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaCI5 octahedra and edges with two equivalent LaC4I4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. The La–C bond length is 2.35 Å. There are a spread of La–I bond distances ranging from 3.21–3.45 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to three C+3.17- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.41–2.79 Å. There are a spread of La–I bond distances ranging from 3.29–3.45 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to two C+3.17- and four I1- atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.09–3.31 Å. In the fifth La3+ site, La3+ is bonded to four C+3.17- and four I1- atoms to form distorted LaC4I4 hexagonal bipyramids that share a cornercorner with one LaC4I4 hexagonal bipyramid, an edgeedge with one LaC4I4 hexagonal bipyramid, and edges with four LaCI5 octahedra. There are a spread of La–C bond distances ranging from 2.70–2.92 Å. There are a spread of La–I bond distances ranging from 3.21–3.76 Å. In the sixth La3+ site, La3+ is bonded to one C+3.17- and five I1- atoms to form distorted LaCI5 octahedra that share corners with two LaCI5 octahedra, edges with two equivalent LaC4I4 hexagonal bipyramids, and an edgeedge with one LaCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The La–C bond length is 2.37 Å. There are a spread of La–I bond distances ranging from 3.19–3.41 Å. There are three inequivalent C+3.17- sites. In the first C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five La3+ and one C+3.17- atom. The C–C bond length is 1.41 Å. In the second C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five La3+ and one C+3.17- atom. The C–C bond length is 1.40 Å. In the third C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five La3+ and one C+3.17- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the eighth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy14(PbS8)3 by Materials Project

Dy14(PbS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.66–3.21 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.65–3.30 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.07 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Dy–S bond distances ranging from 2.44–2.97 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to one Pb2+ and seven S2- atoms. The Dy–Pb bond length is 3.18 Å. There are a spread of Dy–S bond distances ranging from 2.74–3.23 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.71–3.18 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.42–3.14 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.37–3.19 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.47–3.28 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.13 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.37–3.20 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.35–3.17 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.44–3.17 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.42–3.18 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one Dy3+ and eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.56–3.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.50–3.32 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Pb–S bond distances ranging from 2.49–2.96 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Dy3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Dy3+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four Dy3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Dy3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to four Dy3+ and one Pb2+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Dy3+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Dy3+ and two Pb2+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Pb2+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Dy3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Pb2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Pb2+ atom. In the nineteenth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to three Dy3+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Pb2+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Pb2+ atom. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and two Pb2+ atoms. In the twenty-third S2- site, S2- is bonded in a 2-coordinate geometry to three Dy3+ and two Pb2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr10C4Br15 by Materials Project

Pr10C4Br15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.75- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with three PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 9°. Both Pr–C bond lengths are 2.60 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.22 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.75- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.69–2.74 Å. There are a spread of Pr–Br bond distances ranging from 3.10–3.18 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.75- and five Br1- atoms to form PrCBr5 octahedra that share edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 3.02–3.19 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.75- and five Br1- atoms to form PrCBr5 octahedra that share corners with two PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.24 Å. In the fifth Pr3+ site, Pr3+ is bonded to two C+3.75- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.61 Å) and one longer (2.62 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.95–3.21 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.75- atom. The C–C bond length is 1.40 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.75- atom. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to three Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the twelfth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ti–O bond distances ranging from 1.84–1.89 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuI3O11 by Materials Project

LuO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LuO11I3 sheet oriented in the (0, 1, 1) direction. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.35 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.58 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.90 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.45 Å) O–I bond lengths. In the tenth O site, O is bonded in a single-bond geometry to one Lu atom. In the eleventh O site, O is bonded in a single-bond geometry to one Lu atom. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce18C18Cl11 by Materials Project

Ce18C18Cl11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ce+3.06+ sites. In the first Ce+3.06+ site, Ce+3.06+ is bonded to five C+2.44- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.33–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the second Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.20 Å. In the third Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.17 Å. In the fourth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.30–2.88 Å. There are a spread of Ce–Cl bond distances ranging from 3.09–3.24 Å. In the fifth Ce+3.06+ site, Ce+3.06+ is bonded in a 9-coordinate geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.30 Å. In the sixth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.23 Å. In the seventh Ce+3.06+ site, Ce+3.06+ is bonded in a distorted q4 geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.56–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.25 Å. In the eighth Ce+3.06+ site, Ce+3.06+ is bonded in a 2-coordinate geometry to four C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.04–3.41 Å. In the ninth Ce+3.06+ site, Ce+3.06+ is bonded in a 6-coordinate geometry to four C+2.44- and two Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are one shorter (3.02 Å) and one longer (3.21 Å) Ce–Cl bond lengths. There are nine inequivalent C+2.44- sites. In the first C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the second C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the third C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. The C–C bond length is 1.39 Å. In the fourth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the fifth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the sixth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the seventh C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the eighth C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the ninth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.06+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.30–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.96 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.83 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.61 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. 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 corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Na1+, one Mn3+, and one C4+ atom to form distorted edge-sharing ONa3MnC trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Na1+, one Mn3+, and one C4+ atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Na1+, one Mn3+, and one C4+ atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted ONa3C trigonal pyramids that share corners with two ONa2MnC trigonal pyramids and an edgeedge with one ONa3MnC trigonal bipyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11TiNb2Si4P2(O12F)2 by Materials Project

Na11TiNb2Si4P2(O12F)2 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.96 Å. In the second Na1+ site, Na1+ is bonded to seven O2- and one F1- atom to form distorted NaO7F hexagonal bipyramids that share corners with two equivalent NaO7F hexagonal bipyramids, a cornercorner with one TiO4F2 octahedra, corners with two equivalent NaO4F2 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. The Na–F bond length is 2.37 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent TiO4F2 octahedra, and edges with four equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with two equivalent NaO7F hexagonal bipyramids, corners with two equivalent NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO4F2 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. There are one shorter (2.32 Å) and one longer (2.45 Å) Na–F bond lengths. Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent NaO7F hexagonal bipyramids, corners with four SiO4 tetrahedra, and edges with six NaO4F2 octahedra. There are two shorter (2.00 Å) and two longer (2.06 Å) Ti–O bond lengths. Both Ti–F bond lengths are 2.00 Å. Nb+4.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO4F2 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO4F2 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–69°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb+4.50+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb+4.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Nb+4.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb+4.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nb+4.50+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti8Ni(PO5)8 by Materials Project

Li6Ti8Ni(PO5)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.74–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ti–O bond distances ranging from 1.73–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.74–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ti–O bond distances ranging from 1.73–2.24 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two LiO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two LiO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSc3(CuTe3)2 by Materials Project

CsSc3(CuTe3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.91–3.01 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.90–3.02 Å. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share corners with two ScTe6 octahedra, corners with four CuTe4 tetrahedra, and edges with six ScTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.92–2.95 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cu–Te bond distances ranging from 2.61–2.70 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Cu–Te bond distances ranging from 2.61–2.71 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge11N11O5 by Materials Project

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN5O octahedra. There are a spread of Ge–N bond distances ranging from 2.00–2.04 Å. The Ge–O bond length is 1.94 Å. In the second Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 1.98–2.03 Å. There are a spread of Ge–O bond distances ranging from 1.92–2.05 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is two shorter (1.92 Å) and one longer (1.94 Å) Ge–N bond length. The Ge–O bond length is 2.02 Å. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.92 Å) and three longer (1.93 Å) Ge–N bond length. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with six GeN4 tetrahedra and edges with six GeN5O octahedra. There are a spread of Ge–N bond distances ranging from 1.97–2.02 Å. The Ge–O bond length is 2.13 Å. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 2.01–2.05 Å. Both Ge–O bond lengths are 1.95 Å. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN4 tetrahedra and edges with six GeN5O octahedra. All Ge–N bond lengths are 2.00 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–O bond length. In the eighth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN5O octahedra. There are three shorter (2.02 Å) and two longer (2.05 Å) Ge–N bond lengths. The Ge–O bond length is 1.96 Å. In the ninth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ge–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted edge-sharing NGe4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted edge and corner-sharing NGe4 trigonal pyramids. In the sixth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the eighth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge+3.91+ atoms.

36 MATERIALS SCIENCE↗