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DOE OSTI2020

Materials Data on Mg(MoO2)2 by Materials Project

Mg(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, and edges with six MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three MoO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four equivalent MoO6 octahedra. 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 MgO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two MgO6 octahedra and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.21 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are two shorter (2.17 Å) and four longer (2.18 Å) Mo–O bond lengths. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mo–O bond distances ranging from 2.02–2.52 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three MoO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mo–O bond distances ranging from 2.05–2.22 Å. In the sixth Mo3+ site, Mo3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Mo–O bond lengths. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with two equivalent MoO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.24 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Mo–O bond distances ranging from 1.99–2.04 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the tenth Mo3+ site, Mo3+ is bonded in a trigonal planar geometry to three O2- atoms. All Mo–O bond lengths are 2.01 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Mo–O bond distances ranging from 1.98–2.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Mo3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(MoO2)2 by Materials Project

Zn(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Mo–O bond distances ranging from 2.09–2.12 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three MoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are three shorter (2.09 Å) and one longer (2.12 Å) Mo–O bond lengths. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are three shorter (2.10 Å) and one longer (2.11 Å) Mo–O bond lengths. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.18 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three MoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the tenth Mo3+ site, Mo3+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of Mo–O bond distances ranging from 2.09–2.13 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are three shorter (2.09 Å) and one longer (2.13 Å) Mo–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Zn–O bond distances ranging from 2.05–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three MoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Zn–O bond distances ranging from 2.05–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.21 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.20 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.13–2.21 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.15–2.23 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(MoO2)2 by Materials Project

Ca(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Ca–O bond distances ranging from 2.21–2.32 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with six MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Ca–O bond distances ranging from 2.20–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.37 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.38 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.37 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MoO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.24 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.25 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Mo–O bond distances ranging from 2.05–2.23 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.21 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Mo–O bond distances ranging from 2.06–2.33 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.19–2.21 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Mo–O bond distances ranging from 2.04–2.20 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.23 Å. In the tenth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Mo–O bond distances ranging from 2.04–2.23 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.23 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mo–O bond distances ranging from 2.05–2.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Mo3+ atoms to form distorted corner-sharing OCa2Mo2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fourth O2- site, O2- is bonded to four Mo3+ atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form distorted corner-sharing OCaMo3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form a mixture of edge and corner-sharing OCaMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form OCaMo3 trigonal pyramids that share corners with three OMo4 trigonal pyramids and an edgeedge with one OCaMo3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form corner-sharing OCaMo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Mo3+ atoms to form distorted corner-sharing OCa2Mo2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded to four Mo3+ atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(WO2)2 by Materials Project

Ca(WO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ca–O bond distances ranging from 2.20–2.32 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three WO4 tetrahedra, and edges with six WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.36 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ca–O bond distances ranging from 2.22–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four WO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.44 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.39 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five WO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.41 Å. There are twelve inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three CaO4 tetrahedra, corners with three WO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.26 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.29 Å. In the third W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of W–O bond distances ranging from 2.02–2.07 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four WO4 tetrahedra, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.26 Å. In the fifth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of W–O bond distances ranging from 2.08–2.16 Å. In the sixth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of W–O bond distances ranging from 2.14–2.19 Å. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with four CaO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.24 Å. In the eighth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of W–O bond distances ranging from 2.12–2.20 Å. In the ninth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five WO4 tetrahedra, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.24 Å. In the tenth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are one shorter (2.04 Å) and three longer (2.09 Å) W–O bond lengths. In the eleventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.23 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of W–O bond distances ranging from 2.07–2.38 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent W3+ atoms. In the third O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 trigonal pyramids that share a cornercorner with one OW4 tetrahedra and a cornercorner with one OCa2W2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four W3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, a cornercorner with one OCa2W2 trigonal pyramid, an edgeedge with one OCaW3 tetrahedra, and an edgeedge with one OCa2W2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted corner and edge-sharing OCaW3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three W3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent W3+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with two equivalent OW4 tetrahedra and a cornercorner with one OCaW3 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-second O2- site, O2- is bonded to four W3+ atoms to form distorted corner-sharing OW4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(WO2)2 by Materials Project

Zn(WO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with three ZnO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two equivalent ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.23 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent WO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are two shorter (2.16 Å) and four longer (2.18 Å) W–O bond lengths. In the third W3+ site, W3+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–80°. There are a spread of W–O bond distances ranging from 2.00–2.48 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, corners with three WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.20 Å. In the fifth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of W–O bond distances ranging from 2.04–2.29 Å. In the sixth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.10 Å) W–O bond lengths. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.23 Å. In the eighth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–82°. There are a spread of W–O bond distances ranging from 2.01–2.51 Å. In the ninth W3+ site, W3+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.35 Å. In the tenth W3+ site, W3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.04 Å) W–O bond lengths. In the eleventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.20 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–76°. There are a spread of W–O bond distances ranging from 2.02–2.32 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Zn–O bond distances ranging from 2.02–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with three ZnO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, and edges with six WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.23 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, corners with three WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.27 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.57 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.28 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share edges with two ZnO6 octahedra and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent W3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to four W3+ atoms to form a mixture of distorted corner and edge-sharing OW4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 trigonal pyramids that share corners with two equivalent OZnW3 trigonal pyramids and an edgeedge with one OW4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 trigonal pyramids that share a cornercorner with one OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, and an edgeedge with one OZn2W2 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three W3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent W3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted corner-sharing OZnW3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 tetrahedra that share a cornercorner with one OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, and edges with three OZnW3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 trigonal pyramids that share corners with two OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, edges with two OZnW3 tetrahedra, and an edgeedge with one OZn2W2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 trigonal pyramids that share corners with two OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, an edgeedge with one OZnW3 tetrahedra, and edges with two OZnW3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two equivalent W3+ and two Zn2+ atoms to form distorted OZn2W2 tetrahedra that share corners with four equivalent OZnW3 trigonal pyramids, an edgeedge with one OZnW3 tetrahedra, and edges with two equivalent OZn2W2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 trigonal pyramids that share corners with four equivalent OZn2W2 trigonal pyramids, an edgeedge with one OZnW3 tetrahedra, and edges with two equivalent OZn2W2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 tetrahedra that share a cornercorner with one OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, an edgeedge with one OZn2W2 tetrahedra, and edges with two equivalent OZn2W2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four W3+ atoms. In the twenty-third O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form OZnW3 trigonal pyramids that share corners with three OZn2W2 tetrahedra, corners with five OZn2W2 trigonal pyramids, and an edgeedge with one OZnW3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(WO2)2 by Materials Project

Mg(WO2)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, and edges with six WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent MgO4 tetrahedra, corners with three WO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two MgO6 octahedra and edges with four WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. There are twelve inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.21 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent WO4 tetrahedra, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.18–2.22 Å. In the third W3+ site, W3+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are a spread of W–O bond distances ranging from 2.03–2.31 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent MgO4 tetrahedra, corners with three WO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.24 Å. In the fifth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of W–O bond distances ranging from 2.09–2.22 Å. In the sixth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.04 Å) W–O bond lengths. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four MgO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.23 Å. In the eighth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–70°. There are a spread of W–O bond distances ranging from 2.01–2.27 Å. In the ninth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.13–2.22 Å. In the tenth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.03 Å) W–O bond lengths. In the eleventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.06–2.11 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of W–O bond distances ranging from 2.11–2.29 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent W3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three W3+ atoms to form distorted corner-sharing OMgW3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent W3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three W3+ atoms to form distorted corner-sharing OMgW3 tetrahedra. In the twenty-second O2- site, O2- is bonded to four W3+ atoms to form distorted corner-sharing OW4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB(S2O7)2 by Materials Project

LiB(S2O7)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.34 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of S–O bond distances ranging from 1.42–1.64 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB(S2O7)2 by Materials Project

KB(S2O7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.40 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.64 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Al8Fe3(SiO4)12 by Materials Project

Mg9Fe3Al8(SiO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.38 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.38 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.37 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.38 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.38 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.38 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.25–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.25–2.39 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U7V5Ag3O35 by Materials Project

U7V5Ag3O35 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.82–2.50 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. In the third U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.60 Å. In the fourth U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.63 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four VO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.24 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with four VO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.23 Å. In the seventh U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with four VO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.90–2.22 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.73 Å) and two longer (1.74 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. All V–O bond lengths are 1.74 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. All V–O bond lengths are 1.74 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–3.04 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.06 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Ag1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent Ag1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two equivalent Ag1+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two equivalent Ag1+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Ag1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one V5+, and one Ag1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one V5+, and one Ag1+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP6Pb9O26 by Materials Project

CdPb9P6O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.37–2.43 Å. There are nine inequivalent Pb+2.22+ sites. In the first Pb+2.22+ site, Pb+2.22+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.06 Å. In the second Pb+2.22+ site, Pb+2.22+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.06 Å. In the third Pb+2.22+ site, Pb+2.22+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.03 Å. In the fourth Pb+2.22+ site, Pb+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.70 Å. In the fifth Pb+2.22+ site, Pb+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.72 Å. In the sixth Pb+2.22+ site, Pb+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.73 Å. In the seventh Pb+2.22+ site, Pb+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.71 Å. In the eighth Pb+2.22+ site, Pb+2.22+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.96 Å. In the ninth Pb+2.22+ site, Pb+2.22+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.83 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.22+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.22+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Pb+2.22+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Pb+2.22+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Pb+2.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaZr2Si10HO26 by Materials Project

Na2CaZr2Si10HO26 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the second Na1+ site, Na1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.42 Å) Na–O bond lengths. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.51 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to five O2- atoms to form ZrO5 square pyramids that share corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.18 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.21 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr+3.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr+3.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr+3.50+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr+3.50+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr+3.50+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl3P2(HO3)4 by Materials Project

NaAl3P2(HO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.75 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.13 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.12 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three PO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.14 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three PO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.15 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three PO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.05 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three PO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Al3+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Al3+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Li–O bond distances ranging from 1.87–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. In the sixth 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 1.93–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.85–2.29 Å. In the tenth 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 1.95–2.11 Å. In the eleventh 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 1.98–2.49 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.19–2.55 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.99 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.05 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.09 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12V3NiP4(CO7)4 by Materials Project

Li12V3NiP4(CO7)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.07–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–88°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.08–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–86°. There are a spread of Li–O bond distances ranging from 2.07–2.41 Å. In the seventh 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 1.95–2.56 Å. In the eighth 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 1.94–2.55 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.11–2.22 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.11–2.22 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.11–2.22 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.09–2.22 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with three VO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There is three shorter (1.55 Å) and one 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 a cornercorner with one NiO6 octahedra, corners with three VO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. There is one shorter (1.55 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 VO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–63°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one C2+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C2+ atom to form edge-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one V+4.67+, and one C2+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C2+ atom to form edge-sharing OLi3C tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one V+4.67+, and one C2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+4.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one V+4.67+, and one P5+ atom to form distorted OLi2VP tetrahedra that share a cornercorner with one OLi2NiP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V+4.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one P5+ atom to form distorted OLi2NiP tetrahedra that share a cornercorner with one OLi2NiP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one V+4.67+, and one P5+ atom to form distorted OLi2VP tetrahedra that share corners with two equivalent OLi2NiP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, one V+4.67+, and one P5+ atom to form distorted edge-sharing OLi2VP tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V+4.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one V+4.67+, and one C2+ atom. In the twentieth O2- site, O2- is bonded to three Li1+ and one C2+ atom to form OLi3C tetrahedra that share corners with two equivalent OLi2NiP trigonal pyramids and an edgeedge with one OLi2VP tetrahedra. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Ni2+, and one C2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one C2+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+ and one C2+ atom to form edge-sharing OLi3C tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni2+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y9Er3Al20O48 by Materials Project

Er3Y9Al20O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.45 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.45 Å) Er–O bond lengths. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the sixth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Al–O bond lengths are 1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Mg8(P4O15)3 by Materials Project

Sr7Mg8(P4O15)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are two shorter (2.38 Å) and four longer (2.52 Å) Sr–O bond lengths. There are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.53 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.48 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.45 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.49 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.50 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.50 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are two shorter (2.16 Å) and four longer (2.28 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent SrO6 octahedra. All Mg–O bond lengths are 2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are two shorter (2.15 Å) and four longer (2.29 Å) Mg–O bond lengths. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is three shorter (1.53 Å) and one longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO6 octahedra and a cornercorner with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO6 octahedra and a cornercorner with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, one Mg2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+, one Mg2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, one Mg2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Mg2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Mg2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Mg2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Mg2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Mg2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Mg2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mg2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mg2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Mg2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Mg2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Mg2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb9Y3Al20O48 by Materials Project

Yb9Y3Al20O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.49 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.50 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.47 Å. In the fourth Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.47 Å. In the fifth Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.47 Å. In the sixth Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is three shorter (1.78 Å) and one longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Al–O bond lengths are 1.78 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Al–O bond lengths are 1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Al–O bond lengths are 1.78 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗