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Materials Data on Li6Zn3(PS4)4 by Materials Project

Li6Zn3(PS4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with three ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.63 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.67 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.68 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.64 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.49 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.48 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with four ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.45 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.49 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.45 Å. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.52 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.50 Å. In the eighteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.46 Å. In the nineteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.50 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.48 Å. In the twenty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twenty-second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.41 Å. In the twenty-third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. There are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.38 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.41 Å. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.41 Å. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.40 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.40 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with five LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.10 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.10 Å. In the seventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. In the eighth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.10 Å. In the ninth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the tenth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. In the eleventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the twelfth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TlSe)4 by Materials Project

Zr(TlSe)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.82 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.83 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two equivalent ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are two shorter (2.73 Å) and four longer (2.76 Å) Zr–Se bond lengths. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Tl–Se bond distances ranging from 3.03–3.46 Å. In the second Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–Se bond distances ranging from 3.07–3.44 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.33 Å. In the fourth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–Se bond distances ranging from 3.05–3.50 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.42 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.02–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Tl–Se bond distances ranging from 3.03–3.43 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.99–3.35 Å. In the ninth Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.47 Å. In the tenth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, edges with three ZrSe6 octahedra, and edges with four TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Tl–Se bond distances ranging from 3.04–3.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the second Se2- site, Se2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with six SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with eight SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the ninth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19Cu4(HO2)8 by Materials Project

Li19Cu4(HO2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first 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 1.91–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the eighth 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 2.04–2.34 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the tenth 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 1.93–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the seventeenth 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 1.92–2.13 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.24 Å. There are four inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.82 Å) Cu–O bond length. In the third Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.78 Å) Cu–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cu+1.25+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form corner-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 9–41°. In the fifth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form corner-sharing OLi5Cu octahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.25+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.25+ atom. In the twelfth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form corner-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 24–31°. In the thirteenth O2- site, O2- is bonded to four Li1+ and one Cu+1.25+ atom to form corner-sharing OLi4Cu square pyramids. The corner-sharing octahedra tilt angles range from 27–34°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form distorted OLi5Cu octahedra that share corners with two equivalent OLi5Cu octahedra and corners with two equivalent OLi4Cu square pyramids. The corner-sharing octahedra tilt angles range from 9–41°. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNb(SiRu)2 by Materials Project

ZrNb(RuSi)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five Si4- atoms to form ZrSi5 square pyramids that share corners with five ZrSi5 square pyramids, corners with five NbSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with two NbSi5 square pyramids, edges with four ZrSi5 square pyramids, and edges with six RuSi4 tetrahedra. There are four shorter (2.74 Å) and one longer (2.77 Å) Zr–Si bond lengths. In the second Zr2+ site, Zr2+ is bonded to five Si4- atoms to form ZrSi5 square pyramids that share a cornercorner with one ZrSi5 square pyramid, corners with nine NbSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with two equivalent ZrSi5 square pyramids, edges with four NbSi5 square pyramids, and edges with six RuSi4 tetrahedra. There are three shorter (2.75 Å) and two longer (2.77 Å) Zr–Si bond lengths. In the third Zr2+ site, Zr2+ is bonded to five Si4- atoms to form ZrSi5 square pyramids that share corners with four equivalent ZrSi5 square pyramids, corners with six NbSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with two NbSi5 square pyramids, edges with four ZrSi5 square pyramids, and edges with six RuSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.74–2.77 Å. There are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 square pyramids that share corners with three equivalent NbSi5 square pyramids, corners with seven ZrSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with three ZrSi5 square pyramids, edges with three NbSi5 square pyramids, and edges with six RuSi4 tetrahedra. There are a spread of Nb–Si bond distances ranging from 2.68–2.76 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 square pyramids that share corners with two equivalent NbSi5 square pyramids, corners with eight ZrSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with three ZrSi5 square pyramids, edges with three NbSi5 square pyramids, and edges with six RuSi4 tetrahedra. There are a spread of Nb–Si bond distances ranging from 2.69–2.72 Å. In the third Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 square pyramids that share corners with five ZrSi5 square pyramids, corners with five NbSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with two equivalent ZrSi5 square pyramids, edges with four NbSi5 square pyramids, and edges with six RuSi4 tetrahedra. There are two shorter (2.70 Å) and three longer (2.72 Å) Nb–Si bond lengths. There are six inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent NbSi5 square pyramids, corners with four ZrSi5 square pyramids, corners with ten RuSi4 tetrahedra, edges with two equivalent ZrSi5 square pyramids, edges with four NbSi5 square pyramids, and edges with two RuSi4 tetrahedra. There are a spread of Ru–Si bond distances ranging from 2.48–2.51 Å. In the second Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent ZrSi5 square pyramids, corners with four NbSi5 square pyramids, corners with ten RuSi4 tetrahedra, edges with two equivalent NbSi5 square pyramids, edges with four ZrSi5 square pyramids, and edges with two RuSi4 tetrahedra. There are a spread of Ru–Si bond distances ranging from 2.51–2.54 Å. In the third Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent NbSi5 square pyramids, corners with four ZrSi5 square pyramids, corners with ten RuSi4 tetrahedra, edges with two equivalent ZrSi5 square pyramids, edges with four NbSi5 square pyramids, and edges with two RuSi4 tetrahedra. There are a spread of Ru–Si bond distances ranging from 2.46–2.52 Å. In the fourth Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent ZrSi5 square pyramids, corners with four NbSi5 square pyramids, corners with ten RuSi4 tetrahedra, edges with two equivalent NbSi5 square pyramids, edges with four ZrSi5 square pyramids, and edges with two RuSi4 tetrahedra. There are a spread of Ru–Si bond distances ranging from 2.48–2.57 Å. In the fifth Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent ZrSi5 square pyramids, corners with four NbSi5 square pyramids, corners with ten RuSi4 tetrahedra, edges with two equivalent ZrSi5 square pyramids, edges with four NbSi5 square pyramids, and edges with two RuSi4 tetrahedra. There are a spread of Ru–Si bond distances ranging from 2.44–2.57 Å. In the sixth Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent NbSi5 square pyramids, corners with four ZrSi5 square pyramids, corners with ten RuSi4 tetrahedra, edges with two equivalent NbSi5 square pyramids, edges with four ZrSi5 square pyramids, and edges with two RuSi4 tetrahedra. There are a spread of Ru–Si bond distances ranging from 2.45–2.58 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Zr2+, four Nb2+, and three Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four Zr2+, two equivalent Nb2+, and three Ru2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Zr2+, four Nb2+, and three Ru2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Zr2+, two equivalent Nb2+, and three Ru2+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to one Zr2+, two Nb2+, and six Ru2+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to two Zr2+, one Nb2+, and six Ru2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19Mn4P8O35F by Materials Project

Li19Mn4P8O35F is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen 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 2.12–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, and edges with two MnO5F octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.26 Å. The Li–F bond length is 2.31 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 tetrahedra that share corners with two MnO5F octahedra, corners with three PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 2.07–2.69 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the eleventh Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two MnO5F octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.21 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–2.48 Å. The Li–F bond length is 2.14 Å. In the fifteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two MnO6 octahedra, and an edgeedge with one LiO5 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the sixteenth 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 2.15–2.28 Å. In the seventeenth 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 2.15–2.25 Å. In the eighteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the nineteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent MnO5F octahedra, a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–O bond distances ranging from 1.83–2.14 Å. The Mn–F bond length is 1.98 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent MnO5F octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–O bond distances ranging from 1.83–2.13 Å. The Mn–F bond length is 1.96 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–56°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, a cornercorner with one LiO5 tetrahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 tetrahedra, and corners with four LiO4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+ and two Mn3+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn2 tetrahedra, corners with two OLi3P trigonal pyramids, and an edgeedge with one OLi2MnP trigonal pyramid. In the eighth O2- site, O2- is bonded to two Li1+ and two Mn3+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two OLi3P tetrahedra, corners with two equivalent FLi2Mn2 tetrahedra, a cornercorner with one OLi2MnP trigonal pyramid, and an edgeedge with one OLi2MnP trigonal pyramid. In the ninth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share a cornercorner with one OLi2Mn2 tetrahedra and corners with four OLi3P trigonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with three OLi2Mn2 tetrahedra and corners with two OLi2MnP trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn3+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one FLi2Mn2 tetrahedra, corners with two OLi3P tetrahedra, corners with two OLi3P trigonal pyramids, and an edgeedge with one OLi2Mn2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+, one Mn3+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share corners with three OLi3P tetrahedra, corners with three OLi3P trigonal pyramids, and an edgeedge with one OLi2Mn2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share a cornercorner with one OLi2Mn2 tetrahedra and corners with four OLi2MnP trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Co7O16 by Materials Project

Li9Co7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. There are seven inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.84–1.97 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.92–2.07 Å. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.84–1.99 Å. In the fifth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. In the sixth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.98–2.07 Å. In the seventh Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.90–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the third O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAgS2 by Materials Project

TbAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with five AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the third Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with five AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the fourth Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.75–2.78 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with five AgS5 trigonal bipyramids, edges with six TbS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–79°. There are a spread of Ag–S bond distances ranging from 2.48–3.15 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six TbS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Ag–S bond distances ranging from 2.48–3.29 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with five AgS5 trigonal bipyramids, and edges with six TbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–76°. There are a spread of Ag–S bond distances ranging from 2.48–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–3.32 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tb3+ and two Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with two equivalent STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 79°. In the second S2- site, S2- is bonded to three Tb3+ and three Ag1+ atoms to form distorted STb3Ag3 octahedra that share corners with seven STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with four STb3Ag2 square pyramids. In the third S2- site, S2- is bonded to three Tb3+ and three Ag1+ atoms to form distorted STb3Ag3 octahedra that share corners with seven STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with four STb3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Tb3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Tb3+ and two equivalent Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with five STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 3–27°. In the sixth S2- site, S2- is bonded to three Tb3+ and two Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with two equivalent STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 77–78°. In the seventh S2- site, S2- is bonded to three Tb3+ and two equivalent Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with five STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 5–26°. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Tb3+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Co7O16 by Materials Project

Li9Co7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Li–O bond distances ranging from 2.04–2.06 Å. There are four inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There is four shorter (1.93 Å) and two longer (1.94 Å) Co–O bond length. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.00 Å. In the second Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.92 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.05 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.04 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.98 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.94 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.93 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.59 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.46 Å) and two longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.49 Å) and two longer (2.76 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. Both Si–Si bond lengths are 2.77 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. Both Si–Si bond lengths are 2.38 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.39 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.48 Å) and two longer (2.54 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSi2Pd3 by Materials Project

MnPd3Si2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.64–2.78 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.62–2.74 Å. In the third Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, corners with five PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are one shorter (2.63 Å) and four longer (2.64 Å) Mn–Si bond lengths. There are nine inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, corners with five PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.56–2.66 Å. In the second Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, a cornercorner with one PdSi5 trigonal bipyramid, corners with four equivalent MnSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.54–2.66 Å. In the third Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, a cornercorner with one MnSi5 trigonal bipyramid, corners with four equivalent PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.55–2.64 Å. In the fourth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are two shorter (2.44 Å) and two longer (2.46 Å) Pd–Si bond lengths. In the fifth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.41–2.48 Å. In the sixth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.43–2.47 Å. In the seventh Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.42–2.47 Å. In the eighth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.42–2.46 Å. In the ninth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are one shorter (2.43 Å) and three longer (2.46 Å) Pd–Si bond lengths. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Pd2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Pd2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Pd2+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to two Mn2+ and seven Pd2+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to one Mn2+ and eight Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg30O31 by Materials Project

RbNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Rb–O bond distances ranging from 2.36–2.49 Å. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.01–2.32 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 1.92–2.25 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 1.94–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.88–2.28 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.14–2.39 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.14 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.25 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.15–2.27 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.15–2.24 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the fifth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to one Rb1+, one Na1+, and four Mg2+ atoms to form distorted ORbNaMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg30BO31 by Materials Project

KMg30BO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K is bonded to five O atoms to form KO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.37 Å) and one longer (2.46 Å) K–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent KO5 square pyramids, corners with two equivalent BO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.92–2.48 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.03 Å) and four longer (2.20 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one BO5 square pyramid, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.98–2.38 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one KO5 square pyramid, an edgeedge with one BO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one BO5 square pyramid, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one KO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eleven MgO6 octahedra, and an edgeedge with one BO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with nine MgO6 octahedra and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. There is one shorter (1.47 Å) and four longer (1.84 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–91°. In the third O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, and edges with twelve OMg5B octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OMg5B octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the ninth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TlS)4 by Materials Project

Zr(TlS)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three TlS5 square pyramids, edges with two ZrS6 octahedra, and edges with six TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.68 Å. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four TlS5 square pyramids, edges with two ZrS6 octahedra, and edges with four TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.70 Å. In the third Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent TlS5 square pyramids, edges with two equivalent ZrS6 octahedra, and edges with four TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.59–2.63 Å. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two equivalent ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and an edgeedge with one TlS5 square pyramid. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Tl–S bond distances ranging from 2.88–3.40 Å. In the second Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–S bond distances ranging from 2.94–3.43 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.88–3.24 Å. In the fourth Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with two TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Tl–S bond distances ranging from 2.92–3.48 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.42 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Tl–S bond distances ranging from 2.89–3.37 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.88–3.26 Å. In the ninth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.89–3.43 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.41 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the second S2- site, S2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form distorted SZr2Tl4 octahedra that share a cornercorner with one SZrTl5 octahedra and edges with two SZr2Tl4 octahedra. The corner-sharing octahedral tilt angles are 19°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth S2- site, S2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SZr2Tl4 octahedra that share a cornercorner with one SZr2Tl4 octahedra and edges with three SZrTl5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the ninth S2- site, S2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted corner and edge-sharing SZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the second Mg site, Mg is bonded to twelve Si atoms to form a mixture of distorted edge and face-sharing MgSi12 cuboctahedra. There are a spread of Mg–Si bond distances ranging from 2.80–2.93 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.82 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.56 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.82 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.56 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn7O16 by Materials Project

Li9Mn7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.03–2.63 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.09–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–O bond distances ranging from 1.90–2.30 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. In the third Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the fourth Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of distorted corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi3Ca7Ti2(Si6O19)2 by Materials Project

KLi3Ca7Ti2(Si6O19)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.12–3.25 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. There are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.48 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.49 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the fifteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the eighteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-first O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the twenty-fourth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the thirtieth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the thirty-eighth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Re7N19 by Materials Project

K15Re7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.41 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.24 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four ReN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.76–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.70–3.22 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.03 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.13 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two ReN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three ReN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.78–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.30 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.05 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.33 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.81 Å. In the fourteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.60–3.29 Å. In the fifteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.12 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.98–3.27 Å. There are seven inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.79–1.93 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–1.95 Å. In the third Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.78–1.90 Å. In the fourth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.80–1.92 Å. In the fifth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.95 Å. In the sixth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.80–1.99 Å. In the seventh Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.81–1.93 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four K1+ and two Re6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Re6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Re6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11S12 by Materials Project

Fe11S12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eleven inequivalent Fe+2.18+ sites. In the first Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–S bond distances ranging from 2.23–2.43 Å. In the second Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Fe–S bond distances ranging from 2.18–2.39 Å. In the third Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Fe–S bond distances ranging from 2.23–2.62 Å. In the fourth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the fifth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–S bond distances ranging from 2.20–2.39 Å. In the sixth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.66 Å. In the seventh Fe+2.18+ site, Fe+2.18+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.11–2.29 Å. In the eighth Fe+2.18+ site, Fe+2.18+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.12–2.29 Å. In the ninth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–S bond distances ranging from 2.21–2.47 Å. In the tenth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–S bond distances ranging from 2.20–2.45 Å. In the eleventh Fe+2.18+ site, Fe+2.18+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.69 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.18+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.18+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to six Fe+2.18+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.18+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms.

36 MATERIALS SCIENCE↗