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DOE OSTI2020

Materials Data on Mg(Mo3Se4)2 by Materials Project

Mg(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with fourteen MoSe5 square pyramids and edges with two MoSe5 square pyramids. There are a spread of Mg–Se bond distances ranging from 2.59–2.87 Å. There are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent MgSe5 trigonal bipyramids, edges with five MoSe5 square pyramids, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one MgSe5 trigonal bipyramid, edges with five MoSe5 square pyramids, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb3Fe2Si7 by Materials Project

Tb3Fe2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.21 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.20 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to two Fe and twelve Si atoms. Both Tb–Fe bond lengths are 3.09 Å. There are a spread of Tb–Si bond distances ranging from 2.88–2.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.23–2.29 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.30 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms. In the sixth Si site, Si is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaFe4Sn2O11 by Materials Project

BaSn2Fe4O11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six FeO6 octahedra, corners with six equivalent SnO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.02 Å) and two longer (2.11 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sn–O bond distances ranging from 2.03–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Fe3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BiRh7Pb2O15 by Materials Project

Rh7Pb2BiO15 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Rh+3.29+ sites. In the first Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. All Rh–O bond lengths are 2.05 Å. In the second Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Rh–O bond distances ranging from 2.02–2.06 Å. In the third Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Rh–O bond distances ranging from 2.03–2.07 Å. In the fourth Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Rh–O bond distances ranging from 2.04–2.06 Å. In the fifth Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.04 Å) and four longer (2.05 Å) Rh–O bond lengths. In the sixth Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and face-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.43 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.44 Å) and four longer (2.67 Å) Pb–O bond lengths. 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 2.48–2.71 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.29+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.29+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.29+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.29+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.29+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rh+3.29+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to three Rh+3.29+ and one Pb2+ atom to form distorted corner-sharing ORh3Pb tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.29+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.29+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na11N7O16 by Materials Project

(Na11(N3O8)2)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Na11(N3O8)2 framework. In the Na11(N3O8)2 framework, there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.38 Å) and one longer (2.43 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.36–2.87 Å. In the fourth 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 2.21–2.50 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.94 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.40 Å) Na–O bond lengths. In the seventh 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 2.29–2.48 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.50 Å. In the tenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.59 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.06 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.43 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.33 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the sixth N3+ site, N3+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one N3+, and one O2- atom. The O–O bond length is 1.42 Å. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the seventh O2- site, O2- is bonded to three Na1+ and one N3+ atom to form distorted corner-sharing ONa3N trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one N3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaAl22O34 by Materials Project

LaAl22O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.90 Å. In the second La2+ site, La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.90 Å. There are twenty-three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the twentieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the twenty-first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the twenty-second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La2+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na11TiNb2Si4(PO13)2 by Materials Project

Na11TiNb2Si4(PO13)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with two NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with two NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Na–O bond distances ranging from 2.29–2.60 Å. In the third Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Na–O bond distances ranging from 2.36–2.86 Å. In the fourth Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Na–O bond distances ranging from 2.34–2.86 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two NbO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.95 Å. In the ninth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.94 Å. In the tenth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the eleventh Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with four SiO4 tetrahedra, and edges with six NaO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.74–2.14 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Nb–O bond distances ranging from 1.80–2.28 Å. In the second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Nb–O bond distances ranging from 1.80–2.28 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–67°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Nb, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Nb, and one P atom. In the third O site, O is bonded in a distorted tetrahedral geometry to three Na and one P atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to three Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Na, one Nb, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Na, one Nb, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one Ti atom. In the eighteenth O site, O is bonded to three Na and one Ti atom to form distorted corner-sharing ONa3Ti tetrahedra. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one Nb atom. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one Nb atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the twenty-fifth O site, O is bonded to two Na, one Ti, and one Si atom to form distorted corner-sharing ONa2TiSi tetrahedra. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.57 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.17 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.13 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.25 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.38+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4MnFe3(BO3)4 by Materials Project

Li4MnFe3(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.31 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.32 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.28 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.31 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.30 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLiMnFeB tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li8Mn3Fe5(BO3)8 by Materials Project

Li8Mn3Fe5(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.31 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.27 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.28 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.75 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.73 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded to three Na1+, one Mn3+, and one C4+ atom to form distorted edge-sharing ONa3MnC trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Na1+, one Mn3+, and one C4+ atom to form distorted edge-sharing ONa2MnC trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Er9B5S21 by Materials Project

Er9B5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS7 pentagonal bipyramids, corners with two BS4 tetrahedra, and an edgeedge with one BS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.69–2.88 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.69–3.04 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.62–2.87 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.68–3.03 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.64–2.88 Å. In the sixth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS7 pentagonal bipyramids, corners with two BS4 tetrahedra, and an edgeedge with one BS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.72–2.88 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two ErS7 pentagonal bipyramids and an edgeedge with one ErS7 pentagonal bipyramid. There is two shorter (1.93 Å) and two longer (1.97 Å) B–S bond length. In the second B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two ErS7 pentagonal bipyramids and an edgeedge with one ErS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.93–1.96 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted corner-sharing SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Er3+ and one B3+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with three SEr4 trigonal pyramids and an edgeedge with one SEr3B trigonal pyramid. In the seventh S2- site, S2- is bonded in a distorted see-saw-like geometry to three Er3+ and one B3+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one B3+ atom. In the eleventh S2- site, S2- is bonded to three Er3+ and one B3+ atom to form a mixture of distorted edge and corner-sharing SEr3B trigonal pyramids. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one B3+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li5Mn3Cr(PO4)4 by Materials Project

Li5CrMn3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.46 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.74 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.17–2.73 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.44 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.49 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.53 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, edges with two LiO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn2+, and one P+4.50+ atom to form distorted OLiMn2P trigonal pyramids that share a cornercorner with one OLiMnCrP tetrahedra and corners with two equivalent OLiMn2P trigonal pyramids. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Mn2+, and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn2+, and one P+4.50+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P+4.50+ atom to form distorted corner-sharing OLiMn2P trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom to form distorted corner-sharing OLiMnCrP tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3H(SO4)2 by Materials Project

Na3H(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with six SO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.26–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K5As3O10 by Materials Project

K5As3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.41 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with five AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.72–2.96 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.36 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.86 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.87 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid, corners with two AsO4 tetrahedra, and an edgeedge with one KO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two As5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KEr2F7 by Materials Project

KEr2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.29 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.19 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.70 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.37 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.14–2.43 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the fourth F1- site, F1- is bonded in a distorted tetrahedral geometry to one K1+ and three Er3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Er3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Er3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Er3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Er3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one K1+ and two Er3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Al6O11 by Materials Project

Sr2Al6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (2.03 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.93 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and three Al3+ atoms to form distorted corner-sharing OSrAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.

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