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DOE OSTI2020

Materials Data on Na2Li4Ti3Al(PO4)6 by Materials Project

Na2Li4Ti3Al(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 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 2.30–2.53 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.67 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.70 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.13 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. There are six 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 AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. 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 a cornercorner with one AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, two Li1+, one Al3+, and one P5+ atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Ti3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Li1+, one Ti3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Li1+, one Ti3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Li1+, one Al3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Li1+, one Ti3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded to one Na1+, two Li1+, one Al3+, and one P5+ atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(BO3)2 by Materials Project

LiFe2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.57 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.16 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.16 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.10 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.13 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.32 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.28 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share corners with two equivalent OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share corners with two OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd8AlSi3(NO5)3 by Materials Project

Nd8AlSi3(NO5)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Nd–N bond length is 2.47 Å. There are a spread of Nd–O bond distances ranging from 2.29–2.92 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.47 Å) and one longer (2.64 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.38–2.77 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Nd–N bond length is 2.42 Å. There are a spread of Nd–O bond distances ranging from 2.25–2.89 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nd–N bond length is 2.38 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.63 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to one N3- and four O2- atoms. The Nd–N bond length is 2.47 Å. There are a spread of Nd–O bond distances ranging from 2.35–2.70 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nd–N bond length is 2.96 Å. There are a spread of Nd–O bond distances ranging from 2.15–2.80 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.54 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.72 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.63 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.79 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nd–N bond length is 2.83 Å. There are a spread of Nd–O bond distances ranging from 2.12–3.01 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Nd–N bond length is 2.53 Å. There are a spread of Nd–O bond distances ranging from 2.14–2.41 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.42 Å) and one longer (2.90 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.32–2.56 Å. In the fourteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.38 Å) and one longer (2.69 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.32–2.60 Å. In the fifteenth Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 pentagonal pyramids that share corners with three SiNO3 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.50 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Nd–N bond distances ranging from 2.45–2.75 Å. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two O2- atoms. The Al–N bond length is 1.96 Å. There is one shorter (1.81 Å) and one longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a 5-coordinate geometry to one N3- and four O2- atoms. The Al–N bond length is 1.93 Å. There are a spread of Al–O bond distances ranging from 1.80–2.44 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one NdO6 pentagonal pyramid and a cornercorner with one SiN2O2 tetrahedra. The Si–N bond length is 1.69 Å. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.74 Å. There is one shorter (1.66 Å) and one longer (2.31 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.77 Å. There is one shorter (1.74 Å) and one longer (1.80 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one NdO6 pentagonal pyramid and a cornercorner with one SiNO3 tetrahedra. There is one shorter (1.71 Å) and one longer (1.73 Å) Si–N bond length. There is one shorter (1.66 Å) and one longer (1.73 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form distorted SiNO3 tetrahedra that share a cornercorner with one NdO6 pentagonal pyramid. The Si–N bond length is 1.70 Å. There are a spread of Si–O bond distances ranging from 1.66–1.68 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.79 Å. There is one shorter (1.72 Å) and one longer (1.73 Å) Si–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to three Nd3+, one Si4+, and one O2- atom. The N–O bond length is 1.54 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+, one Al3+, and one O2- atom. The O–O bond length is 1.52 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nd3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Nd3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Nd3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Nd3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Al3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnFe3(BO3)4 by Materials Project

Li4MnFe3(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.49 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.46 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.45 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.43 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe8(BO3)8 by Materials Project

Li3Fe8(BO3)8 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 four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.63 Å. There are eight inequivalent Fe+2.62+ sites. In the first Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. In the second Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.13 Å. In the third Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the fourth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the fifth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the sixth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.11 Å. In the seventh Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.09 Å. In the eighth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.62+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(BO3)2 by Materials Project

LiFe2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.16 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 1.92–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.10 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.21 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.13 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.37 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3V3(NiO8)2 by Materials Project

Li4Ti3V3(NiO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four TiO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–1.96 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four VO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.87–2.02 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ni–O bond distances ranging from 2.09–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ni–O bond distances ranging from 2.10–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one V4+ atom to form distorted corner-sharing OLiTi2V tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V4+ atoms to form distorted corner-sharing OLiTiV2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Ni2+ atom to form distorted OLiTiVNi tetrahedra that share corners with three OLiTi2V tetrahedra and an edgeedge with one OLiTiVNi tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Ni2+ atom to form distorted OLiTiVNi tetrahedra that share corners with three OLiTi2V tetrahedra and an edgeedge with one OLiTiVNi tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V4+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Ni2+ atom to form distorted corner-sharing OLiV2Ni tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca5TiSi4(O8F)2 by Materials Project

Na2Ca5TiSi4(O8F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four O and two F atoms to form NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, edges with two equivalent NaO4F2 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Na–F bond lengths. In the second Na site, Na is bonded to four O and two F atoms to form distorted NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, edges with two equivalent NaO4F2 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. There are one shorter (2.36 Å) and one longer (2.43 Å) Na–F bond lengths. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.98 Å. The Ca–F bond length is 2.41 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the fourth Ca site, Ca is bonded to six O and two F atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with four NaO4F2 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Ca–F bond lengths. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. The Ca–F bond length is 2.42 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four NaO4F2 octahedra. There are a spread of Ti–O bond distances ranging from 1.75–2.20 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–72°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–72°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 26–72°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share a cornercorner with one FNa2Ca2 tetrahedra and corners with eight ONa2CaTi tetrahedra. In the third O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent FNa2Ca2 tetrahedra and corners with seven ONa2CaTi tetrahedra. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one Ca, and one Ti atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the ninth O site, O is bonded to two Na, one Ca, and one Ti atom to form distorted ONa2CaTi tetrahedra that share corners with two equivalent FNa2Ca2 tetrahedra, corners with three OCa3Si tetrahedra, and corners with two equivalent FNa2Ca2 trigonal pyramids. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eleventh O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with six OCa3Si tetrahedra and corners with two equivalent FNa2Ca2 trigonal pyramids. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ca, one Ti, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with six OCa3Si tetrahedra and a cornercorner with one FNa2Ca2 trigonal pyramid. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. There are two inequivalent F sites. In the first F site, F is bonded to two Na and two Ca atoms to form distorted FNa2Ca2 trigonal pyramids that share a cornercorner with one FNa2Ca2 tetrahedra, corners with five ONa2CaTi tetrahedra, and an edgeedge with one FNa2Ca2 tetrahedra. In the second F site, F is bonded to two Na and two Ca atoms to form distorted FNa2Ca2 tetrahedra that share corners with five ONa2CaTi tetrahedra, a cornercorner with one FNa2Ca2 trigonal pyramid, and an edgeedge with one FNa2Ca2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TaAl3(PO4)6 by Materials Project

Na4TaAl3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–2.03 Å. There are six 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 TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ta5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ta5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Al3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Al3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ta5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ta5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ta5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnSn3(PO4)6 by Materials Project

Li6MnSn3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.46 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 2.05–2.63 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 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 1.99–2.66 Å. In the sixth 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 2.00–2.57 Å. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.37 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.10 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.13 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.40–2.51 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sn+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sn+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6CrSn3(PO4)6 by Materials Project

Li6CrSn3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.48 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 2.06–2.63 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.73 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 2.05–2.42 Å. In the sixth 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 2.02–2.51 Å. Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.52 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.09 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.15 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.36–2.57 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–45°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–42°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sn+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sn+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Li1+, one Cr2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.03 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 FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.11 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 FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.14 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.15 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.19 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.12 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.29 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.30 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.38+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti4Co(AsO5)4 by Materials Project

Li2Ti4Co(AsO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AsO4 tetrahedra, edges with two LiO6 octahedra, and faces with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one LiO6 octahedra, and faces with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two TiO6 octahedra, corners with four AsO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.03–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four AsO4 tetrahedra, an edgeedge with one LiO6 octahedra, and faces with two TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with four AsO4 tetrahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Ti–O bond distances ranging from 1.74–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four AsO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Ti–O bond distances ranging from 1.77–2.22 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four AsO4 tetrahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ti–O bond distances ranging from 1.79–2.17 Å. In the fourth 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 1.72–2.31 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 1.70–2.35 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four AsO4 tetrahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.75–2.22 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four AsO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.74–2.25 Å. In the eighth 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 1.73–2.31 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two TiO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 2.06–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two TiO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 2.07–2.17 Å. There are eight inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two LiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of As–O bond distances ranging from 1.69–1.73 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two LiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two LiO6 octahedra, and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two TiO6 octahedra, and corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the eighth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three LiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co2+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and one Co2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and one Co2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Ti4+, and one As5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co2+, and one As5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5AlP2(O4F)2 by Materials Project

Na5Al(PO4)2F2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form NaO3F3 octahedra that share corners with three equivalent AlO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. All Na–O bond lengths are 2.36 Å. All Na–F bond lengths are 2.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All Na–O bond lengths are 2.38 Å. All Na–F bond lengths are 2.36 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. The Na–F bond length is 2.39 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO3F3 octahedra, and edges with two equivalent AlO4F2 octahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Na–O bond lengths. Both Na–F bond lengths are 2.47 Å. In the fifth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.52 Å. In the sixth Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.47 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent NaO3F3 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with five NaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. F1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co5Sn(BO5)2 by Materials Project

Co5Sn(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Co–O bond distances ranging from 2.03–2.31 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Co–O bond distances ranging from 1.90–2.35 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Co–O bond distances ranging from 1.97–2.27 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.95–2.32 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Sn–O bond distances ranging from 2.09–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Co2+ atoms to form distorted OCo5 square pyramids that share corners with two equivalent OCo3Sn2 square pyramids, corners with three OCo4 tetrahedra, edges with three OCo5 square pyramids, and an edgeedge with one OCo4 tetrahedra. In the second O2- site, O2- is bonded to three Co2+ and two equivalent Sn4+ atoms to form OCo3Sn2 square pyramids that share corners with two equivalent OCo5 square pyramids, corners with three OCo4 tetrahedra, edges with three OCo5 square pyramids, and an edgeedge with one OCo2Sn2 tetrahedra. In the third O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share corners with three OCo5 square pyramids, corners with three OCo4 tetrahedra, and an edgeedge with one OCo5 square pyramid. In the fourth O2- site, O2- is bonded to two Co2+ and two equivalent Sn4+ atoms to form OCo2Sn2 tetrahedra that share corners with three OCo5 square pyramids, corners with three OCo4 tetrahedra, and an edgeedge with one OCo3Sn2 square pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co2+, one B3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInS2 by Materials Project

KInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.43 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe4(BO3)4 by Materials Project

Li3Fe4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.90–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.37 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.19 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.15 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.33 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La14C14Cl9 by Materials Project

La14C14Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.21 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–3.01 Å. There are a spread of La–Cl bond distances ranging from 3.07–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.78 Å. There are a spread of La–Cl bond distances ranging from 3.12–3.51 Å. In the fourth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.45–2.80 Å. There are a spread of La–Cl bond distances ranging from 2.93–3.26 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–2.94 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) La–Cl bond lengths. In the sixth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.95–3.30 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.03 Å. There are a spread of La–Cl bond distances ranging from 3.06–3.32 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.22 Å. In the ninth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.85 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.26 Å. In the tenth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.82 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.32 Å. In the eleventh La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.76 Å. There are one shorter (3.11 Å) and one longer (3.28 Å) La–Cl bond lengths. In the twelfth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.46–2.80 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.25 Å. In the thirteenth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.29 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–2.94 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.32 Å. There are fourteen inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the second C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 68°. The C–C bond length is 1.35 Å. In the fifth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the sixth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the seventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the ninth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the tenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the twelfth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the thirteenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the fourteenth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗