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DOE OSTI2020

Materials Data on Rb16Sn16F47 by Materials Project

Rb16Sn16F47 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.82–2.91 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.24 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.26 Å. In the fourth Rb site, Rb is bonded in a 7-coordinate geometry to eight F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. In the fifth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.32 Å. In the sixth Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.22 Å. In the seventh Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.22 Å. In the eighth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.78–2.91 Å. In the ninth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.77–2.91 Å. In the tenth Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.17 Å. In the eleventh Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.21 Å. In the twelfth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.31 Å. In the thirteenth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.79–2.89 Å. In the fourteenth Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.22 Å. In the fifteenth Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.21 Å. In the sixteenth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.80–2.95 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.30 Å. In the second Sn site, Sn is bonded in a distorted T-shaped geometry to three F atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.41 Å. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.35 Å. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.31 Å. In the fifth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.31 Å. In the sixth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.41 Å. In the seventh Sn site, Sn is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.31 Å. In the eighth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.27 Å. In the ninth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.28 Å. In the tenth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.32 Å. In the eleventh Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.35 Å. In the twelfth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.29 Å. In the thirteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.29 Å. In the fourteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.35 Å. In the fifteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.34 Å. In the sixteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.30 Å. There are forty-seven inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three Rb and one Sn atom. In the second F site, F is bonded to two Rb and two Sn atoms to form distorted FRb2Sn2 trigonal pyramids that share corners with two FRb3Sn tetrahedra, a cornercorner with one FRb2Sn2 trigonal pyramid, and an edgeedge with one FRb3Sn tetrahedra. In the third F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the fourth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the fifth F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with three FRb3Sn tetrahedra and corners with two FRb2Sn2 trigonal pyramids. In the sixth F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom. In the seventh F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share a cornercorner with one FRb3Sn tetrahedra and corners with two FRb2Sn2 trigonal pyramids. In the eighth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the ninth F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the tenth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the eleventh F site, F is bonded to two Rb and two Sn atoms to form distorted FRb2Sn2 trigonal pyramids that share corners with four FRb3Sn tetrahedra and a cornercorner with one FRb2Sn2 trigonal pyramid. In the twelfth F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the thirteenth F site, F is bonded in a 1-coordinate geometry to three Rb and one Sn atom. In the fourteenth F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the fifteenth F site, F is bonded in a 3-coordinate geometry to two Rb and one Sn atom. In the sixteenth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the seventeenth F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with three FRb3Sn tetrahedra, a cornercorner with one FRb2Sn2 trigonal pyramid, and edges with two FRb2Sn2 tetrahedra. In the eighteenth F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom. In the nineteenth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the twentieth F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with two FRb3Sn tetrahedra and edges with three FRb2Sn2 tetrahedra. In the twenty-first F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the twenty-second F site, F is bonded in a 5-coordinate geometry to four Rb and one Sn atom. In the twenty-third F site, F is bonded to two Rb and two Sn atoms to form distorted FRb2Sn2 tetrahedra that share corners with three FRb2Sn2 tetrahedra and edges with two FRb3Sn tetrahedra. In the twenty-fourth F site, F is bonded to two Rb and two Sn atoms to form distorted FRb2Sn2 tetrahedra that share corners with two FRb3Sn tetrahedra, a cornercorner with one FRb2Sn2 trigonal pyramid, and edges with two FRb3Sn tetrahedra. In the twenty-fifth F site, F is bonded in a 5-coordinate geometry to four Rb and one Sn atom. In the twenty-sixth F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the twenty-seventh F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with two FRb2Sn2 tetrahedra and edges with three FRb3Sn tetrahedra. In the twenty-eighth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the twenty-ninth F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom. In the thirtieth F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with three FRb2Sn2 tetrahedra and edges with two FRb3Sn tetrahedra. In the thirty-first F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the thirty-second F site, F is bonded in a 3-coordinate geometry to two Rb and one Sn atom. In the thirty-third F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the thirty-fourth F site, F is bonded in a 1-coordinate geometry to three Rb and one Sn atom. In the thirty-fifth F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the thirty-sixth F site, F is bonded to two Rb and two Sn atoms to form distorted corner-sharing FRb2Sn2 tetrahedra. In the thirty-seventh F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the thirty-eighth F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the thirty-ninth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the fortieth F site, F is bonded to three Rb and one Sn atom to form a mixture of distorted corner and edge-sharing FRb3Sn tetrahedra. In the forty-first F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom. In the forty-second F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the forty-third F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the forty-fourth F site, F is bonded in a 3-coordinate geometry to two Rb and one Sn atom. In the forty-fifth F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the forty-sixth F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the forty-seventh F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SnS3 by Materials Project

Dy2SnS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Dy–S bond distances ranging from 2.64–2.69 Å. In the second Dy site, Dy is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Dy–S bond distances ranging from 2.65–2.69 Å. Sn is bonded in a 2-coordinate geometry to two S atoms. There are one shorter (2.56 Å) and one longer (2.81 Å) Sn–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to two Dy and one Sn atom. In the second S site, S is bonded in a rectangular see-saw-like geometry to three Dy and one Sn atom. In the third S site, S is bonded in a 3-coordinate geometry to three Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na2CaTi3Si4(SO13)2 by Materials Project

Na2Ba4CaTi3Si4(SO13)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four SiO4 tetrahedra, corners with two TiO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two SiO4 tetrahedra, corners with two TiO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.38 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.98 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with two TiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.48 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with two NaO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ti–O bond distances ranging from 1.69–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four NaO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.22 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with two NaO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ti–O bond distances ranging from 1.69–2.02 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CaO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CaO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, one Ca2+, and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSiO3 by Materials Project

MgSiO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight SiO4 tetrahedra and edges with three equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.54 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.37 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4B4Br5 by Materials Project

La4B4Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Br1- atoms. There are a spread of La–B bond distances ranging from 2.64–2.84 Å. There are a spread of La–Br bond distances ranging from 3.08–3.36 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Br1- atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) La–B bond lengths. There are a spread of La–Br bond distances ranging from 3.08–3.29 Å. In the third La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Br1- atoms. There are a spread of La–B bond distances ranging from 2.64–2.83 Å. There are a spread of La–Br bond distances ranging from 3.10–3.27 Å. In the fourth La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Br1- atoms. All La–B bond lengths are 2.68 Å. There are a spread of La–Br bond distances ranging from 3.23–3.38 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.60–1.68 Å. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. The B–B bond length is 1.96 Å. In the third B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La+2.75+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La+2.75+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La+2.75+ atoms. In the fifth Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent La+2.75+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent La+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiFePCO7 by Materials Project

Na2LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–O bond distances ranging from 2.36–2.80 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 2.30–2.82 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.86 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 65–87°. There are a spread of Li–O bond distances ranging from 2.13–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one LiO5 trigonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.10–2.47 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Na1+, one Fe2+, and one C4+ atom to form distorted corner-sharing ONa3FeC trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded to two Na1+, one Li1+, and one C4+ atom to form distorted corner-sharing ONa2LiC tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe11O17 by Materials Project

KFe11O17 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.47 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.47 Å. There are twenty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Fe–O bond distances ranging from 1.81–1.90 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Fe–O bond distances ranging from 1.79–1.91 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are one shorter (2.02 Å) and five longer (2.04 Å) Fe–O bond lengths. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.82 Å) and three longer (1.90 Å) Fe–O bond length. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.79–1.90 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is one shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Fe2Ni3O16 by Materials Project

Li4Mn3Fe2Ni3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four MnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–1.94 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 1.78–1.92 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four NiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. There are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the third Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–O bond distances ranging from 1.93–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.92–2.02 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 1.87–1.96 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+5.33+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+5.33+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+5.33+, and one Ni2+ atom to form distorted corner-sharing OLiMn2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, and two Ni2+ atoms to form distorted corner-sharing OLiMnNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom to form distorted OLiMnFeNi trigonal pyramids that share corners with three OLiMn2Ni tetrahedra and an edgeedge with one OLiMnFeNi tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom to form distorted OLiMnFeNi tetrahedra that share corners with two equivalent OLiMn2Ni tetrahedra, a cornercorner with one OLiMnFeNi trigonal pyramid, and an edgeedge with one OLiMnFeNi trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+5.33+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom to form distorted OLiMnFeNi tetrahedra that share corners with four OLiMnNi2 tetrahedra and edges with two OLiFeNi2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom to form distorted OLiMnFeNi tetrahedra that share corners with four OLiMnNi2 tetrahedra and edges with two OLiFeNi2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni2+ atoms to form distorted OLiFeNi2 tetrahedra that share corners with four OLiMnNi2 tetrahedra and edges with two OLiMnFeNi tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Ni3(SnO8)2 by Materials Project

Li4V3Ni3(SnO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four VO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. In the second 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 1.82–2.05 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 1.86–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four NiO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.86–2.12 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.86–2.06 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ni–O bond distances ranging from 2.03–2.16 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Sn–O bond distances ranging from 1.98–2.28 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sn–O bond distances ranging from 2.03–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.67+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Ni2+ atom to form distorted corner-sharing OLiV2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Ni2+ atoms to form distorted corner-sharing OLiVNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn4+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiV2Ni tetrahedra and an edgeedge with one OLiVNiSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn4+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiV2Ni tetrahedra and an edgeedge with one OLiVNiSn tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ni2+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Ni2+, and one Sn4+ atom to form distorted corner-sharing OLiNi2Sn tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Fe3Sn3O16 by Materials Project

Li4Ti2Fe3Sn3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 1.81–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.82–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.03–2.25 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Sn–O bond distances ranging from 2.04–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.67+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe+2.67+, and two Sn4+ atoms to form distorted corner-sharing OLiFeSn2 tetrahedra. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, two Fe+2.67+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe+2.67+, and one Sn4+ atom to form distorted OLiTiFeSn tetrahedra that share corners with three OLiFeSn2 tetrahedra and an edgeedge with one OLiTiFeSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe+2.67+, and one Sn4+ atom to form distorted OLiTiFeSn tetrahedra that share corners with three OLiFeSn2 tetrahedra and an edgeedge with one OLiTiFeSn tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Fe+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe+2.67+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Fe3(SbO8)2 by Materials Project

Li4Ti3Fe3(SbO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.10 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 1.88–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.10–2.19 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 2.05–2.23 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sb–O bond distances ranging from 2.00–2.23 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 2.01–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Sb4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Fe+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe+2.67+ atom to form distorted corner-sharing OLiTi2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Fe+2.67+ atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sb4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe+2.67+, and one Sb4+ atom to form distorted OLiTiFeSb tetrahedra that share corners with three OLiTi2Fe tetrahedra and an edgeedge with one OLiTiFeSb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe+2.67+, and one Sb4+ atom to form distorted OLiTiFeSb tetrahedra that share corners with three OLiTi2Fe tetrahedra and an edgeedge with one OLiTiFeSb tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe+2.67+, and one Sb4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sb4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sb4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Fe+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sb4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Fe+2.67+, and one Sb4+ atom to form distorted corner-sharing OLiFe2Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5Cu(PO4)6 by Materials Project

Li4Mn5Cu(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.82 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.78 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. There are five inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.33 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.26 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.32 Å. In the fourth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.22 Å. In the fifth Mn+2.40+ site, Mn+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.35 Å. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.53–1.60 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 34–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 30–33°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth 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 17–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.40+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+2.40+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.40+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.40+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.40+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.40+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.40+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.40+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.40+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn+2.40+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mn+2.40+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.40+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Mn+2.40+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Mn+2.40+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.40+, one Cu2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn+2.40+, and one P5+ atom to form distorted edge-sharing OLiMn2P trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.40+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded to two Li1+, one Mn+2.40+, one Cu2+, and one P5+ atom to form distorted edge-sharing OLi2MnCuP trigonal bipyramids. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Mn+2.40+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.40+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.40+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4NiS7 by Materials Project

La4NiS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.77–3.18 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.77–3.18 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.77–3.18 Å. In the fourth La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.71 Å) and three longer (2.73 Å) La–S bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.28–3.06 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ni2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ni2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3V2Cu3O16 by Materials Project

Li4Ti3V2Cu3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four TiO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four CuO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.84–2.32 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.73–2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cu–O bond distances ranging from 1.92–2.19 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–O bond distances ranging from 1.92–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, two equivalent Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Si7O18 by Materials Project

Na8Si7O18 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 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–3.03 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.26 Å. In the third 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 2.31–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the fifth 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 2.27–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.58 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.36 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 2.25–2.55 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Si–O bond lengths are 1.63 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.74 Å. In the fourth Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.83 Å. In the seventh Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.56 Å) and one longer (1.66 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. The O–O bond length is 1.48 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Si4+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl33O51 by Materials Project

LaAl33O51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.85 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to six O 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. In the second Al site, Al is bonded to six O 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 third Al site, Al is bonded to six O 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 1.81–2.07 Å. In the fourth Al site, Al is bonded to six O 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 1.81–2.06 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.91 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O 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 53–59°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the eighth Al site, Al is bonded to six O 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 1.87–1.98 Å. In the ninth Al site, Al is bonded to six O 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 1.81–2.07 Å. In the tenth Al site, Al is bonded to four O 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 53–54°. There are a spread of Al–O bond distances ranging from 1.67–1.80 Å. In the eleventh Al site, Al is bonded to four O 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 1.81–1.85 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one La and two equivalent Al atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one La and three Al atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and three Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a linear geometry to two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(PO4)3 by Materials Project

Li3V2(PO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.13 Å) and two longer (2.62 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.21–2.27 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 2.24–2.34 Å. In the fifth 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 2.15–2.44 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.07 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one V3+, and one P5+ atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V4O11F by Materials Project

Li3V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. The Li–F bond length is 1.96 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. The V–F bond length is 2.02 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.75–2.33 Å. In the fourth V5+ site, V5+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. The V–F bond length is 2.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. F1- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms.

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