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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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 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 2.32–2.91 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 2.27–2.89 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 2.27–2.90 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 2.30–2.76 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 2.32–2.93 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 2.26–2.76 Å. In the eighth 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 2.39–2.71 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. There are a spread of Mn–O bond distances ranging from 1.93–2.19 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. There are a spread of Mn–O bond distances ranging from 1.91–2.25 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. In the fourth 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 1.99–2.22 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 1.24–1.35 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 1.26–1.32 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 1.25–1.34 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 1.26–1.32 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. The corner-sharing octahedra tilt angles range from 39–50°. 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. The corner-sharing octahedra tilt angles range from 40–51°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. 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 39–50°. 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. The corner-sharing octahedra tilt angles range from 40–51°. 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 3-coordinate geometry to two 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 to three Na1+, one Mn3+, and one C4+ atom to form distorted edge-sharing ONa3MnC trigonal bipyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded to two Na1+, one Mn3+, and one C4+ atom to form distorted edge-sharing ONa2MnC trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two 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 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 distorted rectangular see-saw-like 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 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-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 three Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. 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 2-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one C4+ atom. 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 Yb10Ti6O27 by Materials Project

Yb10Ti6O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.57 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.70 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one OYb3O tetrahedra and an edgeedge with one YbO5 square pyramid. There are a spread of Yb–O bond distances ranging from 2.27–2.46 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.51 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.84 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.81 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.19–2.57 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.61 Å. In the ninth Yb3+ site, Yb3+ is bonded to five O2- atoms to form edge-sharing YbO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.19–2.46 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.84 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.32 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.30 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 square pyramids that share a cornercorner with one OYb3O tetrahedra and edges with three OYb3Ti tetrahedra. In the second O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with eight OYb3O tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and an edgeedge with one OYb5 square pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.38 Å. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with five OYb3Ti tetrahedra, an edgeedge with one OYb5 square pyramid, and an edgeedge with one OYb3O tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to one Yb3+ and three Ti4+ atoms to form distorted OYbTi3 tetrahedra that share corners with two OYb3Ti tetrahedra, corners with two equivalent OYb2Ti2 trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with five OYb3O tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and an edgeedge with one OYb5 square pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Yb3+ and one O2- atom. In the twelfth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 trigonal pyramids that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Yb3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.32 Å. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded to three Yb3+ and one O2- atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO6 octahedra, a cornercorner with one OYb5 square pyramid, corners with three OYb3Ti tetrahedra, and an edgeedge with one OYb3Ti tetrahedra. The corner-sharing octahedral tilt angles are 80°. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb3+, one Ti4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share a cornercorner with one OYb3Ti tetrahedra, an edgeedge with one OYbTi3 tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 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 2.36–2.79 Å. In the third 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 FeO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.24–2.66 Å. In the fourth 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 FeO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.23–2.68 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 2.24–2.82 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 2.24–2.82 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 2.33–2.89 Å. In the eighth 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 2.39–2.71 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and faces with two NaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and edges with two NaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.14 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 1.27–1.32 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 1.27–1.32 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 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. 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, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–44°. There is one shorter (1.54 Å) and three longer (1.56 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 four 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 33–46°. 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 FeO6 octahedra and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–43°. There is two shorter (1.55 Å) and two 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 corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-eight 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 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTl2(PO3)5 by Materials Project

CeTl2(PO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.65 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.66 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–3.45 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.44 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.47 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, two Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+, one Tl1+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 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 1.99–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. There are four inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.99 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–1.97 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Bi3P8O29 by Materials Project

Li6Bi3P8O29 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.86–2.26 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 PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.35 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Li–O bond distances ranging from 1.84–2.12 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.39 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.36 Å. In the third Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5V2(MoO8)2 by Materials Project

Mg5V2(MoO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eleven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.04 Å) and four longer (2.19 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra and faces with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three VO4 tetrahedra, corners with three MoO4 tetrahedra, and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three VO4 tetrahedra, corners with three MoO4 tetrahedra, and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–59°. There is one shorter (1.73 Å) and three longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of V–O bond distances ranging from 1.74–1.78 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of V–O bond distances ranging from 1.74–1.79 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one V5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Al12O25 by Materials Project

Sr7Al12O25 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.01 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.74 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.12 Å) and three longer (2.54 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 trigonal pyramids that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent AlO4 trigonal pyramids. There are one shorter (2.12 Å) and three longer (2.54 Å) Sr–O bond lengths. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.75 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.01 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.75 Å. In the ninth Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 trigonal pyramids that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent AlO4 trigonal pyramids. There are one shorter (2.12 Å) and three longer (2.53 Å) Sr–O bond lengths. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, a cornercorner with one SrO4 trigonal pyramid, and corners with two equivalent AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with four AlO4 tetrahedra and a cornercorner with one SrO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with four AlO4 tetrahedra and a cornercorner with one SrO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, a cornercorner with one SrO4 trigonal pyramid, and corners with two equivalent AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7O9 by Materials Project

Fe7O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Fe+2.57+ sites. In the first Fe+2.57+ site, Fe+2.57+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the second Fe+2.57+ site, Fe+2.57+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the third Fe+2.57+ site, Fe+2.57+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with two FeO5 square pyramids and corners with two FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. In the fourth Fe+2.57+ site, Fe+2.57+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO5 square pyramid, corners with three FeO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.30 Å. In the fifth Fe+2.57+ site, Fe+2.57+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixth Fe+2.57+ site, Fe+2.57+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO5 square pyramids, a cornercorner with one FeO4 tetrahedra, and corners with three FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the seventh Fe+2.57+ site, Fe+2.57+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO5 square pyramid, corners with two FeO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. In the eighth Fe+2.57+ site, Fe+2.57+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.31 Å. In the ninth Fe+2.57+ site, Fe+2.57+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO5 square pyramid, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.89–2.26 Å. In the tenth Fe+2.57+ site, Fe+2.57+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. In the eleventh Fe+2.57+ site, Fe+2.57+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the twelfth Fe+2.57+ site, Fe+2.57+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.21 Å. In the thirteenth Fe+2.57+ site, Fe+2.57+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. In the fourteenth Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO4 tetrahedra, edges with two FeO5 square pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the fifteenth Fe+2.57+ site, Fe+2.57+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.58 Å. In the sixteenth Fe+2.57+ site, Fe+2.57+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and corners with five FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the seventeenth Fe+2.57+ site, Fe+2.57+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two FeO5 square pyramids, a cornercorner with one FeO4 tetrahedra, and corners with four FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the eighteenth Fe+2.57+ site, Fe+2.57+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.04 Å. In the nineteenth Fe+2.57+ site, Fe+2.57+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, an edgeedge with one FeO5 square pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the twentieth Fe+2.57+ site, Fe+2.57+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO5 square pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the twenty-first Fe+2.57+ site, Fe+2.57+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.57+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.57+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.57+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.57+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.57+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.57+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.57+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.57+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.57+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Fe+2.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.57+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe+2.57+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.57+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.57+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.57+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.57+ atoms. In the nineteenth O2- site, O2- is bonded to four Fe+2.57+ atoms to form edge-sharing OFe4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Fe+2.57+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.57+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.57+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.57+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Fe+2.57+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.57+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.57+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(PtO3)3 by Materials Project

Ba4(PtO3)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.31 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.41 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.12 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.06 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.95 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.03 Å. There are nine inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.08 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.14 Å. In the third Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.05–2.12 Å. In the fourth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.19 Å. In the fifth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the sixth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.09 Å. In the seventh Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.15 Å. In the eighth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the ninth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Pt–O bond lengths. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and faces with two OBa4Pt square pyramids. The corner-sharing octahedra tilt angles range from 36–40°. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twelfth O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 10–63°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 36–40°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 27–36°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3(CO3)3 by Materials Project

LiCu3(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. There are nine inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.40 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.55 Å. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.17 Å. In the fifth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the sixth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.23 Å. In the seventh Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.19 Å. In the eighth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.13 Å. In the ninth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.26 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 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 1.27–1.31 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 1.27–1.33 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 1.27–1.33 Å. In the fifth 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 sixth 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 1.28–1.33 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the ninth 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. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cu+1.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu+1.67+, and one C4+ atom. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.67+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cu+1.67+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2V7O18 by Materials Project

Li4Ti2V7O18 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–77°. There are a spread of Li–O bond distances ranging from 2.11–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.81 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.86 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–77°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–77°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.81 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.54 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–76°. There are a spread of Li–O bond distances ranging from 2.10–2.36 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. There are fourteen inequivalent V+3.43+ sites. In the first V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six VO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the second V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 1.97–2.03 Å. In the third V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. In the fourth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the fifth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the sixth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. In the seventh V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 1.98–2.02 Å. In the eighth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six VO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the ninth V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There is one shorter (1.97 Å) and four longer (2.01 Å) V–O bond length. In the tenth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.99–2.06 Å. In the eleventh V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the twelfth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the thirteenth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. In the fourteenth V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 1.98–2.02 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.43+ atom to form distorted edge-sharing OLi2Ti2V trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V+3.43+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three V+3.43+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+3.43+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and two equivalent V+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and two equivalent V+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.43+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.43+ atom to form distorted edge-sharing OLi2Ti2V trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.43+ atom to form distorted edge-sharing OLi2Ti2V trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three V+3.43+ atoms. In the twenty-fifth O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV4O10 by Materials Project

LiV4O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.15 Å. There are twelve inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.32 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.43 Å. In the third V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. In the fourth V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.37 Å. In the fifth V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.25 Å. In the sixth V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the seventh V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.27 Å. In the eighth V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.28 Å. In the ninth V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the tenth V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.03 Å. In the eleventh V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the twelfth V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.75+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V+4.75+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V+4.75+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V+4.75+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.75+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.75+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.75+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.75+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.75+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two V+4.75+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two V+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3P8O29 by Materials Project

Li3V3P8O29 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.27 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 1.94–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.66 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.87 Å) and four longer (1.90 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is four shorter (1.87 Å) and two longer (1.95 Å) V–O bond length. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.92 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–1.98 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiTeP2O9 by Materials Project

NiP2TeO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.01–2.14 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–Ni bond length is 2.01 Å. The O–P bond length is 1.50 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–Ni bond length is 2.01 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–P bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. The O–P bond length is 1.51 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. The O–P bond length is 1.51 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. The O–Te bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.63 Å. In the nineteenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–Te bond length is 1.97 Å. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.56 Å. The O–Te bond length is 2.00 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.56 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–Te bond length is 1.94 Å. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.68 Å. In the twenty-eighth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.55 Å. The O–Te bond length is 1.99 Å. In the thirtieth O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.55 Å. In the thirty-first O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr3Nb10O30 by Materials Project

Ba2Sr3Nb10O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.14 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.63 Å. There are four inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.32 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn+2.25+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3P8O29 by Materials Project

Li3V3P8O29 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.27 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 1.93–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.70 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–1.95 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.96 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.91 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–1.93 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗