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DOE OSTI2020

Materials Data on LiZnPO4 by Materials Project

LiZnPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 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 four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Zn–O bond length. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two 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 four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb8Zn4C3 by Materials Project

Nb8Zn4C3 is H-Phase-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to four equivalent Zn and three C atoms. There are two shorter (2.78 Å) and two longer (3.06 Å) Nb–Zn bond lengths. There are two shorter (2.26 Å) and one longer (2.28 Å) Nb–C bond lengths. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Nb atoms to form face-sharing CNb6 octahedra. In the second C site, C is bonded to six equivalent Nb atoms to form a mixture of face and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa6Zn4(GaO3)7 by Materials Project

KBa6Zn4(GaO3)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–2.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. There are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.64–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. There are a spread of Ba–O bond distances ranging from 2.64–2.82 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.86 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with eight GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.79 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.83 Å. In the tenth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Ba–O bond distances ranging from 2.62–2.83 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.83 Å. In the twelfth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Ba–O bond distances ranging from 2.69–2.79 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 BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–84°. There are a spread of Zn–O bond distances ranging from 1.96–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.97–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–81°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.96–2.06 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Zn–O bond distances ranging from 1.97–2.09 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with five GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are fourteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is three shorter (1.86 Å) and one longer (1.95 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–70°. There are a spread of Ga–O bond distances ranging from 1.86–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–82°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–79°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with two GaO4 tetrahedra, corners with three ZnO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six BaO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with five OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, two Ba2+, and two Zn2+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with six OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Ga3+ atom. In the seventh O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2GaP3H8(NO6)2 by Materials Project

Zn2GaP3NH4O12NH4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four ammonium molecules and one Zn2GaP3NH4O12 framework. In the Zn2GaP3NH4O12 framework, there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the seventh Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.87–2.67 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three PO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.91 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 2.07–2.10 Å. In the third Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.06 Å. In the fourth Ga3+ site, Ga3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.41 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.70 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two ZnO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.66 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 PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.69 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one GaO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the fourth N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.67 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.59 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.52 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+ and one O2- atom. The O–O bond length is 1.50 Å. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+ and one O2- atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+ and one O2- atom. The O–O bond length is 1.52 Å. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one O2- atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a water-like geometry to one Ga3+ and one P5+ atom. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZn3Cu2 by Materials Project

CeCu2Zn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to six equivalent Cu and twelve equivalent Zn atoms. All Ce–Cu bond lengths are 3.02 Å. All Ce–Zn bond lengths are 3.36 Å. Cu is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Zn atoms. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe4Zn4Cu4 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnBO3 by Materials Project

LiZnBO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.65 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the fifth 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 1.82–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with three ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.38 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.17 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.75 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.65 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.16 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with three LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.15 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.23 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.92–2.12 Å. In the eighth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.68 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Zn2+, and one B3+ atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Zn2+, and one B3+ atom to form distorted corner-sharing OLiZn2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Zn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Zn2+, and one B3+ atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Zn2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Zn2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Zn2+, and one B3+ atom to form distorted corner-sharing OLiZn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zn2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Zn2+, and one B3+ atom to form distorted corner-sharing OLiZn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Zn2+, and one B3+ atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Zn2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnO2 by Materials Project

LiZnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.10 Å) and two longer (2.29 Å) Li–O bond lengths. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (1.99 Å) and four longer (2.10 Å) Zn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.10 Å) and one longer (2.29 Å) O–Li bond lengths. There are one shorter (1.99 Å) and two longer (2.10 Å) O–Zn bond lengths. In the third O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (1.99 Å) and two longer (2.10 Å) O–Zn bond lengths. In the fourth O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnO4 by Materials Project

ZnTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.12 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is three shorter (1.90 Å) and one longer (1.93 Å) Ti–O bond length. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.18 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is one shorter (1.87 Å) and three longer (1.89 Å) Ti–O bond length. In the sixth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ti–O bond distances ranging from 1.88–1.90 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.07–2.17 Å. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ti–O bond length. In the ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.23 Å. In the tenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ti–O bond length. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.05–2.13 Å. In the twelfth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is one shorter (1.86 Å) and three longer (1.88 Å) Ti–O bond length. 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three TiO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. 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 TiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.30 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.25 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.21 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 TiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.25 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.30 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 Ti3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded to three Ti3+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded to two Ti3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ti3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.08 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.02 Å) and two longer (2.03 Å) Mn–O bond lengths. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.08 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mn–O bond distances ranging from 2.05–2.07 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.14 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Zn–O bond distances ranging from 2.03–2.05 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 MnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.17 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 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 MnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 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 Mn3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Zn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with three OMn2Zn2 trigonal pyramids and edges with two OMn3Zn trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with three OMn4 trigonal pyramids and edges with two equivalent OMn3Zn trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr2O4 by Materials Project

ZnCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Cr–O bond distances ranging from 1.93–2.06 Å. In the sixth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four ZnO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the tenth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the twelfth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cr–O bond distances ranging from 1.93–2.07 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three CrO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.16 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.05 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 CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.17 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 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 CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.18 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 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 Cr3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Cr3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

ZnV2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the third V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of V–O bond distances ranging from 1.94–1.97 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four VO4 tetrahedra, edges with three VO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fifth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. In the sixth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of V–O bond distances ranging from 1.93–1.97 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the eighth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the ninth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five VO4 tetrahedra, edges with three VO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the tenth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.94–2.00 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the twelfth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.96 Å) and one longer (2.00 Å) V–O bond length. 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three VO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 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 VO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.22 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 VO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.18 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.21 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 V3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the fifth O2- site, O2- is bonded to two V3+ and two Zn2+ atoms to form distorted OV2Zn2 trigonal pyramids that share corners with two OV2Zn2 trigonal pyramids and edges with two OV3Zn trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnN by Materials Project

Ti2ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a rectangular see-saw-like geometry to one Zn and four equivalent N atoms. The Ti–Zn bond length is 2.80 Å. There are two shorter (2.08 Å) and two longer (2.11 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in an L-shaped geometry to six equivalent Zn and two equivalent N atoms. There are four shorter (2.83 Å) and two longer (2.94 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. Zn is bonded in a 11-coordinate geometry to seven Ti and four equivalent Zn atoms. There are two shorter (2.50 Å) and two longer (2.99 Å) Zn–Zn bond lengths. N is bonded to six Ti atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZnFe2F14 by Materials Project

Ba2Fe2ZnF14 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Ba–F bond distances ranging from 2.63–3.14 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, a cornercorner with one ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, edges with two equivalent ZnF6 octahedra, a faceface with one FeF6 octahedra, and a faceface with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ba–F bond distances ranging from 2.66–3.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with three BaF12 cuboctahedra, a cornercorner with one ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one ZnF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–F bond distances ranging from 1.87–2.12 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with three BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Fe–F bond distances ranging from 1.81–2.00 Å. Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with three BaF12 cuboctahedra, corners with three FeF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one FeF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 1.97–2.10 Å. There are fourteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Zn atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the fourth F site, F is bonded in a distorted water-like geometry to two equivalent Ba, one Fe, and one Zn atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Fe, and one Zn atom. In the eighth F site, F is bonded in a 2-coordinate geometry to two equivalent Ba, one Fe, and one Zn atom. In the ninth F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the tenth F site, F is bonded in a distorted water-like geometry to one Ba and one Fe atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to two Ba and one Zn atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Ba atoms. In the fourteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Ba, one Fe, and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZnGe by Materials Project

EuZnGe crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Eu is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing EuZn6Ge6 cuboctahedra. All Eu–Zn bond lengths are 3.41 Å. There are four shorter (3.26 Å) and two longer (3.31 Å) Eu–Ge bond lengths. Zn is bonded in a 1-coordinate geometry to six equivalent Eu, two equivalent Zn, and one Ge atom. Both Zn–Zn bond lengths are 2.45 Å. The Zn–Ge bond length is 2.51 Å. Ge is bonded in a 1-coordinate geometry to six equivalent Eu, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZn2Co by Materials Project

LaCoZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 2-coordinate geometry to four equivalent Co and six equivalent Zn atoms. There are two shorter (2.86 Å) and two longer (3.17 Å) La–Co bond lengths. There are four shorter (3.19 Å) and two longer (3.28 Å) La–Zn bond lengths. Co is bonded in a 10-coordinate geometry to four equivalent La and six equivalent Zn atoms. There are two shorter (2.55 Å) and four longer (2.67 Å) Co–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Co, and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn8P18(N12Cl)3 by Materials Project

Zn8P18(N12Cl)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three N+2.86- and one Cl1- atom to form ZnN3Cl tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with six PN4 tetrahedra. There are one shorter (2.00 Å) and two longer (2.01 Å) Zn–N bond lengths. The Zn–Cl bond length is 2.50 Å. In the second Zn2+ site, Zn2+ is bonded to three N+2.86- and one Cl1- atom to form ZnN3Cl tetrahedra that share a cornercorner with one ZnN3Cl tetrahedra and corners with six PN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.03–2.05 Å. The Zn–Cl bond length is 2.32 Å. In the third Zn2+ site, Zn2+ is bonded to three N+2.86- and one Cl1- atom to form ZnN3Cl tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with six PN4 tetrahedra. There are two shorter (2.00 Å) and one longer (2.01 Å) Zn–N bond lengths. The Zn–Cl bond length is 2.55 Å. In the fourth Zn2+ site, Zn2+ is bonded to three N+2.86- and one Cl1- atom to form ZnN3Cl tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with six PN4 tetrahedra. There are two shorter (2.01 Å) and one longer (2.02 Å) Zn–N bond lengths. The Zn–Cl bond length is 2.50 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.66 Å. In the second P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) P–N bond length. In the third P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. In the fourth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with four ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) P–N bond length. In the fifth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.66 Å. In the sixth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.65 Å) P–N bond length. In the seventh P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with two equivalent ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.67 Å. In the eighth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.65 Å. In the ninth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.65 Å. In the tenth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with two equivalent ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.65 Å) P–N bond length. There are eighteen inequivalent N+2.86- sites. In the first N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the second N+2.86- site, N+2.86- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the fifth N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the eighth N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the eleventh N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the twelfth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the thirteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the fourteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the fifteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the sixteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the seventeenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the eighteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2ZnGe3 by Materials Project

Eu2ZnGe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to two equivalent Zn and ten Ge atoms. There are one shorter (3.19 Å) and one longer (3.57 Å) Eu–Zn bond lengths. There are a spread of Eu–Ge bond distances ranging from 3.12–3.53 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to two equivalent Zn and eight Ge atoms. Both Eu–Zn bond lengths are 3.15 Å. There are a spread of Eu–Ge bond distances ranging from 3.13–3.52 Å. Zn is bonded in a 3-coordinate geometry to four Eu and three Ge atoms. There are two shorter (2.46 Å) and one longer (2.48 Å) Zn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Eu, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six Eu, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZnGa by Materials Project

EuZnGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ga atoms. There are a spread of Eu–Zn bond distances ranging from 3.16–3.42 Å. There are a spread of Eu–Ga bond distances ranging from 3.19–3.42 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Eu, one Zn, and three equivalent Ga atoms. The Zn–Zn bond length is 2.70 Å. There are two shorter (2.67 Å) and one longer (2.90 Å) Zn–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Zn, and one Ga atom. The Ga–Ga bond length is 2.65 Å.

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