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DOE OSTI2020

Materials Data on LiVCO5 by Materials Project

LiVCO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO5 trigonal bipyramids and edges with three LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, and edges with two VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.37 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 2.03–2.68 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO5 trigonal bipyramid and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO5 trigonal bipyramid and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the sixth 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 2.05–2.59 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.42 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.32 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–80°. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.08 Å. In the fifth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. In the sixth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of V–O bond distances ranging from 1.62–2.02 Å. In the seventh V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the eighth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.41 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.33 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V5+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted square pyramidal geometry to three Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V5+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V5+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyFe5Bi4O15 by Materials Project

DyFe5Bi4O15 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.36 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.38 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.43 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.48 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.47 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.45 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.45 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.47 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.47 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Dy3+, two Fe3+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ni5S21 by Materials Project

La9Ni5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.10 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.03 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.09 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.08 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.11 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.06 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. There are ten inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the second Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.10 Å. In the third Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.07 Å. In the fourth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.16–3.09 Å. In the fifth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.09 Å. In the sixth Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the seventh Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.43–2.46 Å. In the eighth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.41–2.50 Å. In the ninth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.42–2.50 Å. In the tenth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.44–2.46 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the seventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the ninth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the tenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the fifteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the sixteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the seventeenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the nineteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twentieth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-first S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-second S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-third S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4N2O5 by Materials Project

Zr4N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.16 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.33 Å. In the second Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. The Zr–N bond length is 2.23 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.24 Å. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of corner and edge-sharing ZrN3O3 octahedra. There are a spread of Zr–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.17 Å) and two longer (2.26 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.11 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.34 Å. In the fifth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.14 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.29 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to two N3- and six O2- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.22–2.42 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.37 Å. In the eighth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.17 Å) and one longer (2.20 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.33 Å. In the ninth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the tenth Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Zr–N bond distances ranging from 2.18–2.27 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.32 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to one N3- and seven O2- atoms. The Zr–N bond length is 2.22 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.36 Å. In the twelfth Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.19 Å) and one longer (2.29 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.30 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.14 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.32 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. The Zr–N bond length is 2.22 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.25 Å. In the sixteenth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing ZrN2O4 octahedra. There are one shorter (2.08 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.25 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with ten OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with twelve OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with twelve OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, and edges with five OZr4 tetrahedra. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with seven OZr4 tetrahedra, corners with two NZr4 trigonal pyramids, edges with three OZr4 tetrahedra, and edges with two OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with nine OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with two OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with two NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with ten OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, and edges with three OZr4 tetrahedra. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with ten OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, edges with three OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with five OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, edges with four OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with seven OZr4 tetrahedra, corners with two NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, edges with four OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with five OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with three OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with two NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with ten OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with two NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with ten OZr4 tetrahedra, corners with two OZr4 trigonal pyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Mg7Cl24 by Materials Project

Li10Mg7Cl24 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra and edges with six MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.53–2.64 Å. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.45 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.54–2.61 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.38 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–Cl bond distances ranging from 2.38–2.49 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the ninth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.38–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the twelfth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–Cl bond distances ranging from 2.36–2.44 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are four shorter (2.56 Å) and two longer (2.60 Å) Li–Cl bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.38 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the sixteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.53–2.65 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.37 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with five LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.52–2.66 Å. In the nineteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.37–2.50 Å. In the twentieth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Li–Cl bond distances ranging from 2.39–2.50 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.47–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.48–2.56 Å. In the third Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.46–2.64 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Mg–Cl bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Mg–Cl bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.49–2.56 Å. In the seventh Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.47–2.61 Å. In the eighth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.46–2.62 Å. There are thirty-six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mg2+ atoms. In the fourth Cl1- site, Cl1- is bonded to two Li1+ and two Mg2+ atoms to form a mixture of distorted corner and edge-sharing ClLi2Mg2 trigonal pyramids. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mg2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mg2+ atoms to form a mixture of distorted corner and edge-sharing ClLi2Mg2 trigonal pyramids. In the ninth Cl1- site, Cl1- is bonded to one Li1+ and three Mg2+ atoms to form a mixture of distorted corner and edge-sharing ClLiMg3 trigonal pyramids. In the tenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the eleventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the fourteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the seventeenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the eighteenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the nineteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-second Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the twenty-third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the twenty-sixth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mg2+ atom. In the twenty-ninth

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Cl10 by Materials Project

Li4Mn3Cl10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra and edges with six MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.63 Å. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.45 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.58–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–Cl bond distances ranging from 2.40–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are two shorter (2.39 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Li–Cl bond lengths. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.57–2.60 Å. In the eighth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.46 Å. In the ninth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.43 Å. In the tenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.57–2.61 Å. In the eleventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MnCl6 octahedra. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–Cl bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.45 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.63 Å. In the fourteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with five LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.54–2.64 Å. In the fifteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.48 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Li–Cl bond distances ranging from 2.40–2.48 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.59 Å. In the third Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.47–2.65 Å. In the fourth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. In the fifth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MnCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.50 Å) and four longer (2.58 Å) Mn–Cl bond lengths. In the sixth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MnCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.50–2.58 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.49–2.64 Å. There are thirty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mn2+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Li1+ and two Mn2+ atoms to form distorted ClLi2Mn2 trigonal pyramids that share corners with two ClLiMn3 trigonal pyramids and edges with three ClLi2Mn2 trigonal pyramids. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form distorted ClLi2Mn2 trigonal pyramids that share corners with three ClLi2Mn2 trigonal pyramids and edges with three ClLiMn3 trigonal pyramids. In the ninth Cl1- site, Cl1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLiMn3 trigonal pyramids. In the tenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the eleventh Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the twelfth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the thirteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the seventeenth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the eighteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the twenty-first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the twenty-seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLi2Mn2 trigonal pyramids. In the twenty-ninth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form distorted edge-sharing ClLi2Mn2 trigonal pyramids. In the thirtieth Cl1- site, Cl1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12Al14O33 by Materials Project

Ca12Al14O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.15–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the sixth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.15–2.51 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.50 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.52 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.54 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.53 Å. There are fourteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. All Al–O bond lengths are 1.76 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There is one shorter (1.74 Å) and three longer (1.79 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. All Al–O bond lengths are 1.76 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. All Al–O bond lengths are 1.76 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with eight OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and an edgeedge with one OCa2Al2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2CuO4 by Materials Project

CuAl2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.11 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.94 Å) and one longer (1.97 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.11 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.95 Å) and one longer (1.98 Å) Cu–O bond length. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.11 Å. In the eighth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the ninth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.14 Å. In the tenth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Cu–O bond distances ranging from 2.00–2.03 Å. There are fifteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Al–O bond distances ranging from 1.81–1.89 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.84 Å) and one longer (1.90 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.02 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.84 Å) and one longer (1.89 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.01 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.06 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.00 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.94 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Cu2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu2+ and two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Cu2+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two equivalent Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Cu2+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded to two Cu2+ and two equivalent Al3+ atoms to form distorted corner-sharing OAl2Cu2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two equivalent Al3+ atoms. In the twenty-first O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form distorted corner-sharing OAl3Cu trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two equivalent Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the thirtieth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H2O3 by Materials Project

Si2H2O3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Si2H2O3 cluster. there are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.77 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.86 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.68–2.37 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (2.24 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–2.23 Å. In the sixth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.32 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted water-like geometry to two O2- atoms. Both Si–O bond lengths are 1.68 Å. In the eighth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.87 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–2.15 Å. In the tenth Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.67 Å) and one longer (1.84 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.97 Å. In the twelfth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.80 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.75–1.86 Å. In the fourteenth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.90 Å. In the sixteenth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–1.88 Å. In the seventeenth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–1.91 Å. In the eighteenth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.87 Å. In the nineteenth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to one H1- and three O2- atoms. The Si–H bond length is 2.00 Å. There are a spread of Si–O bond distances ranging from 1.70–1.80 Å. In the twentieth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.72–1.93 Å. There are twenty inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1- site, H1- is bonded in a single-bond geometry to one Si4+ and one O2- atom. The H–O bond length is 1.13 Å. In the fourteenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifteenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixteenth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the seventeenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighteenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the nineteenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and one H1- atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ce2C5O15F2 by Materials Project

Ba3Ce2(CO3)5F2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.08 Å. There are a spread of Ba–F bond distances ranging from 2.74–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.99 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- and six F1- atoms to form edge-sharing BaO6F6 cuboctahedra. There are four shorter (2.95 Å) and two longer (3.01 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.99–3.25 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- and six F1- atoms to form edge-sharing BaO6F6 cuboctahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.17 Å. There are a spread of Ba–F bond distances ranging from 2.93–3.18 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.24 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.14 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.48–2.86 Å. The Ce–F bond length is 2.44 Å. In the second Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.53–2.80 Å. The Ce–F bond length is 2.48 Å. In the third Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.46–2.77 Å. The Ce–F bond length is 2.38 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.49–2.76 Å. The Ce–F bond length is 2.48 Å. There are ten inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ce3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ce3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ce3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrFe3O8 by Materials Project

Li2CrFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with ten OLiFe3 trigonal pyramids, an edgeedge with one OLiCrFe2 tetrahedra, and edges with two OLiCrFe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with ten OLiCrFe2 trigonal pyramids and edges with three OLiFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with ten OLiFe3 trigonal pyramids, an edgeedge with one OLiCrFe2 tetrahedra, and edges with two OLiCrFe2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiFe3 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiCrFe2 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiCrFe2 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with eleven OLiFe3 trigonal pyramids and edges with two OLiCrFe2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with ten OLiFe3 trigonal pyramids and edges with three OLiCrFe2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiCrFe2 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with eleven OLiCrFe2 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with eleven OLiFe3 trigonal pyramids and edges with two OLiCrFe2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Cr5+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.30 Å) and one longer (2.34 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.14 Å) and two longer (2.18 Å) Zr–N bond lengths. There are one shorter (2.31 Å) and one longer (2.32 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Zr–N bond distances ranging from 2.11–2.23 Å. There are two shorter (2.19 Å) and one longer (2.24 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.25 Å. There are one shorter (2.24 Å) and one longer (2.32 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are two shorter (2.14 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.19–2.23 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.30 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.29 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Zr–N bond distances ranging from 2.17–2.27 Å. The Zr–O bond length is 2.25 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Zr–N bond distances ranging from 2.12–2.25 Å. There are one shorter (2.22 Å) and one longer (2.34 Å) Zr–O bond lengths. In the thirteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.31 Å. The Zr–O bond length is 2.35 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.26 Å. The Zr–O bond length is 2.32 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Zr–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi3P8O29 by Materials Project

Li3Bi3P8O29 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.39 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 1.85–2.43 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.85–2.41 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.84 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.81–2.32 Å. There are six inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.23 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.25 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.23 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.27 Å. In the fifth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.24 Å. In the sixth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.22 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a disto

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Nb19Se60 by Materials Project

Ba20Nb19Se60 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ba–Se bond distances ranging from 3.49–3.68 Å. In the second Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ba–Se bond distances ranging from 3.50–3.69 Å. In the third Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.71 Å. In the fourth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.58–3.62 Å. In the fifth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–Se bond distances ranging from 3.55–3.64 Å. In the sixth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.55–3.62 Å. In the seventh Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ba–Se bond distances ranging from 3.49–3.67 Å. In the eighth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.71 Å. In the ninth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.72 Å. In the tenth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Ba–Se bond distances ranging from 3.55–3.64 Å. There are eleven inequivalent Nb sites. In the first Nb site, Nb is bonded to six Se atoms to form distorted NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and a faceface with one NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.46–2.83 Å. In the second Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.68 Å. In the third Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the fourth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are five shorter (2.64 Å) and one longer (2.65 Å) Nb–Se bond lengths. In the fifth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.69 Å) Nb–Se bond lengths. In the sixth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are four shorter (2.64 Å) and two longer (2.65 Å) Nb–Se bond lengths. In the seventh Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.64 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the eighth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are five shorter (2.64 Å) and one longer (2.65 Å) Nb–Se bond lengths. In the ninth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the tenth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the eleventh Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. There are thirty inequivalent Se sites. In the first Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second Se site, Se is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the third Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the fifth Se site, Se is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the sixth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventh Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eighth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the ninth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the tenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the eleventh Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twelfth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the thirteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the fourteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the sixteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventeenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the eighteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the nineteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twentieth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-first Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the twenty-second Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twenty-third Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-fourth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-fifth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twenty-sixth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Bi3P12(Pb5O24)2 by Materials Project

Na7Bi3P12(Pb5O24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.05 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.91 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.99 Å. In the sixth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.00 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.93 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.82 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.83 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.07 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.00 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.02 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.04 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share a cornercorner with one PbO6 pentagonal pyramid, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.78 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–3.07 Å. In the tenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share a cornercorner with one PbO6 pentagonal pyramid, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.98 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.06 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.01 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.85 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one 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 PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and an edgeedge with one PbO6 pentagonal pyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Pb2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Pb2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Bi3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP2O7 by Materials Project

LiFeP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are 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 FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.10–2.43 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.11–2.36 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 FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.12–2.40 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12Mn8Si7(H5O16)3 by Materials Project

Ca12Mn8Si7(H5O16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.95 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.65 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.93 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to two H and six O atoms. There are one shorter (2.45 Å) and one longer (2.74 Å) Ca–H bond lengths. There are a spread of Ca–O bond distances ranging from 2.31–2.80 Å. In the fifth Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.51 Å. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.43 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.48 Å. In the eighth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.47 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.53 Å. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.46 Å. In the eleventh Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.75 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two SiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.67–1.80 Å. In the second Mn site, Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the third Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.03 Å. In the fourth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with two SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–1.96 Å. In the fifth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.51 Å. In the sixth Mn site, Mn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.99 Å. In the seventh Mn site, Mn is bonded to four O atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one CaO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.12 Å. In the eighth Mn site, Mn is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.09 Å. There are seven 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 CaO6 pentagonal pyramid, a cornercorner with one MnO5 square pyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.76 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a 1-coordinate geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.56 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ca, one Mn, and one Si atom. In the second O site, O is bonded in a water-like geometry to one Mn and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ca, one Mn, and one H atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ca, one Si, and one H atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Si, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one Mn atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one Mn atom. In the fourteenth O site, O is bonded to two Ca, one Mn, and one Si atom to form distorted edge-sharing OCa2MnSi trigonal pyramids. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one Si atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mn, and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one Si atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one Si atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one Si atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the thirty-fifth O site, O is bonded to two Ca, one Si, and one H atom to form distorted corner-sharing OCa2SiH trigonal pyramids. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Si, and one H atom. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one Mn, and one Si atom. In the fortieth O site, O is bonded to three Ca and one Mn atom to form distorted corner-sharing OCa3Mn tetrahedra. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. I

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ti16O32 by Materials Project

Na5Ti16O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.49 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.50 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.42 Å. There are sixteen inequivalent Ti+3.69+ sites. In the first Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the third Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. In the fourth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the fifth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the sixth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the seventh Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. In the eighth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the ninth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the tenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the eleventh Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the twelfth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the thirteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fourteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the fifteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the sixteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.69+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.69+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.69+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.69+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.69+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.69+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti+3.69+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted ONaTi3 tetrahedra that share corners with two equivalent ONaTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted ONaTi3 tetrahedra that share corners with two equivalent ONaTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the thirty-first O2- site, O2- is bonded to four Ti+3.69+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms.

36 MATERIALS SCIENCE↗