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DOE OSTI2020

Materials Data on Li4MnCo2NiO8 by Materials Project

Li4MnCo2NiO8 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are three shorter (2.15 Å) and three longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are three shorter (2.04 Å) and three longer (2.24 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are three shorter (2.08 Å) and three longer (2.17 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are three shorter (2.13 Å) and three longer (2.18 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are three shorter (2.01 Å) and three longer (2.02 Å) Mn–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.01 Å) and three longer (2.03 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There is three shorter (1.96 Å) and three longer (1.97 Å) Co–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.01 Å) and three longer (2.03 Å) Ni–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4Hg4S4BrCl3 by Materials Project

Ag4Hg4S4BrCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted AgS2Cl2 trigonal pyramids that share corners with eight HgS2Cl4 octahedra, corners with two equivalent AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, and an edgeedge with one AgS2Cl2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–81°. There are one shorter (2.54 Å) and one longer (2.56 Å) Ag–S bond lengths. There are one shorter (2.55 Å) and one longer (3.14 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted AgS2Cl2 trigonal pyramids that share corners with eight HgS2Br2Cl2 octahedra, corners with two equivalent AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one AgS2Cl2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–80°. There are one shorter (2.54 Å) and one longer (2.56 Å) Ag–S bond lengths. There are one shorter (2.54 Å) and one longer (3.13 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2-, one Br1-, and one Cl1- atom to form distorted AgS2BrCl trigonal pyramids that share corners with eight HgS2Br2Cl2 octahedra, corners with two equivalent AgS2BrCl trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, and an edgeedge with one AgS2BrCl trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–79°. There are one shorter (2.57 Å) and one longer (2.59 Å) Ag–S bond lengths. The Ag–Br bond length is 3.12 Å. The Ag–Cl bond length is 2.56 Å. In the fourth Ag1+ site, Ag1+ is bonded to two equivalent S2-, one Br1-, and one Cl1- atom to form distorted AgS2BrCl trigonal pyramids that share corners with eight HgS2Br2Cl2 octahedra, corners with two equivalent AgS2BrCl trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one AgS2BrCl trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–80°. There are one shorter (2.52 Å) and one longer (2.55 Å) Ag–S bond lengths. The Ag–Br bond length is 2.65 Å. The Ag–Cl bond length is 3.17 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2-, two equivalent Br1-, and two equivalent Cl1- atoms to form HgS2Br2Cl2 octahedra that share corners with four equivalent HgS2Br2Cl2 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, edges with two equivalent AgS2Cl2 trigonal pyramids, and faces with two equivalent HgS2Br2Cl2 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.42 Å) and one longer (2.43 Å) Hg–S bond lengths. There are one shorter (3.22 Å) and one longer (3.25 Å) Hg–Br bond lengths. There are one shorter (3.34 Å) and one longer (3.35 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, edges with two equivalent AgS2Cl2 trigonal pyramids, and faces with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. Both Hg–S bond lengths are 2.41 Å. There are a spread of Hg–Cl bond distances ranging from 3.16–3.36 Å. In the third Hg2+ site, Hg2+ is bonded to two S2-, two equivalent Br1-, and two equivalent Cl1- atoms to form distorted HgS2Br2Cl2 octahedra that share corners with four equivalent HgS2Br2Cl2 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Br2Cl2 octahedra, edges with two equivalent AgS2BrCl trigonal pyramids, and faces with two equivalent HgS2Br2Cl2 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. Both Hg–S bond lengths are 2.42 Å. There are one shorter (3.37 Å) and one longer (3.42 Å) Hg–Br bond lengths. There are one shorter (3.17 Å) and one longer (3.21 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with eight AgS2Cl2 trigonal pyramids, edges with two equivalent HgS2Cl4 octahedra, edges with two equivalent AgS2BrCl trigonal pyramids, and faces with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. Both Hg–S bond lengths are 2.41 Å. There are a spread of Hg–Cl bond distances ranging from 3.19–3.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. Br1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ag1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti7O16 by Materials Project

Li7Ti7O16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six TiO6 octahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There is one shorter (1.89 Å) and three longer (2.04 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (1.99 Å) and one longer (2.09 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (1.92 Å) and three longer (2.45 Å) Li–O bond lengths. There are three inequivalent Ti+3.57+ sites. In the first Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, edges with three LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the second Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, edges with three LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the third Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.06 Å) Ti–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.57+ atoms to form OLi3Ti2 square pyramids that share corners with three equivalent OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, corners with four equivalent OLiTi3 tetrahedra, edges with five OLi3Ti3 octahedra, edges with two equivalent OLi3Ti2 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.57+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, corners with six equivalent OLiTi3 tetrahedra, and edges with three equivalent OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form distorted OLiTi3 tetrahedra that share corners with four equivalent OLi3Ti2 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, an edgeedge with one OLi3Ti3 octahedra, and edges with two equivalent OLiTi3 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.57+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.57+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLi3Ti3 octahedra, corners with three equivalent OLiTi3 trigonal pyramids, edges with three equivalent OLi4Ti2 octahedra, edges with six equivalent OLi3Ti2 square pyramids, and edges with three equivalent OLiTi3 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.57+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLi3Ti3 octahedra, corners with three equivalent OLiTi3 trigonal pyramids, edges with six equivalent OLi4Ti2 octahedra, and edges with three equivalent OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Ti+3.57+ atoms to form OLi4Ti2 octahedra that share corners with three equivalent OLi3Ti2 square pyramids, edges with seven OLi3Ti3 octahedra, edges with two equivalent OLi3Ti2 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.57+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, corners with three equivalent OLiTi3 tetrahedra, and edges with three equivalent OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, edges with two SbSe5Br octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–Se bond distances ranging from 2.68–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.64 Å) and two longer (2.84 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.61 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.64 Å) and two longer (2.87 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two Se2- and two Br1- atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.37 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.10 Å. The Sb–Br bond length is 3.39 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.09 Å. The Sb–Br bond length is 3.40 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Bi6PbSe13 by Materials Project

Ba3PbBi6Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.55 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.65 Å. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–59°. There are a spread of Pb–Se bond distances ranging from 3.07–3.14 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one PbSe6 octahedra, corners with four BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with eight BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Bi–Se bond distances ranging from 2.77–3.22 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.78–3.21 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent PbSe6 octahedra and edges with six BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Bi–Se bond distances ranging from 2.92–3.04 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.75–3.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.76–3.31 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.84–3.12 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to one Ba2+ and five Bi3+ atoms to form SeBaBi5 octahedra that share corners with two equivalent SeBi5Pb octahedra, corners with three SeBa2Bi3 trigonal bipyramids, edges with five SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with five SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, and edges with two equivalent SeBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 8–43°. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi square pyramids that share corners with four SeBa2BiPb2 square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Pb2+, and one Bi3+ atom to form distorted SeBa2BiPb2 square pyramids that share a cornercorner with one SeBi5Pb octahedra, corners with two equivalent SeBa4Bi square pyramids, corners with four SeBa2Bi3 trigonal bipyramids, corners with two equivalent SeBi3Pb trigonal pyramids, edges with four SeBaBi5 octahedra, edges with three SeBa4Bi square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, corners with four equivalent SeBi3Pb trigonal pyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa2Bi3 square pyramids, edges with two equivalent SeBa2Bi3 trigonal bipyramids, and an edgeedge with one SeBi3Pb trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Pb2+, and one Bi3+ atom. In the eighth Se2- site, Se2- is bonded to one Ba2+ and five Bi3+ atoms to form SeBaBi5 octahedra that share a cornercorner with one SeBa4Bi square pyramid, corners with five SeBa2Bi3 trigonal bipyramids, edges with four equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded to one Pb2+ and five Bi3+ atoms to form SeBi5Pb octahedra that share corners with two equivalent SeBaBi5 octahedra, a cornercorner with one SeBa2BiPb2 square pyramid, corners with two equivalent SeBa2Bi3 trigonal bipyramids, a cornercorner with one SeBi3Pb trigonal pyramid, edges with seven SeBaBi5 octahedra, edges with two equivalent SeBa2BiPb2 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the tenth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with four SeBa4Bi square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eleventh Se2- site, Se2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with three SeBa2BiPb2 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–43°. In the twelfth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with four SeBaBi5 octahedra, corners with four SeBa4Bi square pyramids, corners with three equivalent SeBi3Pb trigonal pyramids, an edgeedge with one SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–44°. In the thirteenth Se2- site, Se2- is bonded to one Pb2+ and three equivalent Bi3+ atoms to form distorted SeBi3Pb trigonal pyramids that share a cornercorner with one SeBi5Pb octahedra, corners with six SeBa2BiPb2 square pyramids, corners with three equivalent SeBa2Bi3 trigonal bipyramids, corners with two equivalent SeBi3Pb trigonal pyramids, an edgeedge with one SeBa2Bi3 square pyramid, and edges with two equivalent SeBi3Pb trigonal pyramids. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Mn3Ni3O16 by Materials Project

Li4Ti2Mn3Ni3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four MnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 1.79–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There is one shorter (1.79 Å) and three longer (1.94 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four NiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ni–O bond distances ranging from 2.00–2.12 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ni–O bond distances ranging from 1.91–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Ni+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn4+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with five OLiMnNi2 tetrahedra and edges with two equivalent OLiTiMnNi tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Ni+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni+2.67+ atom to form distorted corner-sharing OLiMn2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Mn4+, and two equivalent Ni+2.67+ atoms to form corner-sharing OLiMnNi2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Ni+2.67+ atom to form distorted OLiTiMnNi tetrahedra that share corners with five OLiMnNi2 tetrahedra and edges with two OLiTiMn2 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Ni+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Ni+2.67+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Mn4+, and two equivalent Ni+2.67+ atoms to form distorted OLiMnNi2 tetrahedra that share corners with six OLiTiMn2 tetrahedra and an edgeedge with one OLiTiNi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Ni+2.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Cr2Fe3O16 by Materials Project

Li4Ti3Cr2Fe3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Li–O bond distances ranging from 1.78–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.02–2.13 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+3.50+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Fe tetrahedra, a cornercorner with one OLiTiFe2 trigonal pyramid, and edges with two equivalent OLiTiCrFe tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted corner-sharing OLiTi2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom to form distorted OLiTiCrFe tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiTiFe2 trigonal pyramid, and edges with two OLiTi2Cr tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr+3.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom to form distorted OLiTiCrFe trigonal pyramids that share corners with two equivalent OLiTiFe2 tetrahedra, a cornercorner with one OLiTiCrFe trigonal pyramid, and edges with two OLiTiCrFe trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with six OLiTi2Cr tetrahedra and edges with two equivalent OLiTiCrFe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFe2(BO3)3 by Materials Project

Li3MnFe2(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There is one shorter (1.98 Å) and three longer (2.01 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are one shorter (2.10 Å) and four longer (2.18 Å) Mn–O bond lengths. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with nine OLiFe2B tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Cr3(SnO8)2 by Materials Project

Li4Ti3Cr3(SnO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four TiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 1.82–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CrO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are three shorter (1.99 Å) and one longer (2.06 Å) Li–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.09–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn4+ atom to form distorted OLiTi2Sn tetrahedra that share corners with four OLiTi2Cr tetrahedra, edges with two equivalent OLiTiCrSn tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom to form distorted OLiTi2Cr trigonal pyramids that share corners with four OLiCr2Sn tetrahedra and edges with three OLiTi2Sn tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom to form distorted OLiTi2Cr tetrahedra that share corners with six OLiTi2Sn tetrahedra and corners with three equivalent OLiTi2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms to form distorted corner-sharing OLiTiCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom to form distorted OLiTiCrSn tetrahedra that share corners with four OLiTi2Sn tetrahedra, edges with two OLiTi2Sn tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with two equivalent OLiTiCr2 tetrahedra and a cornercorner with one OLiTi2Cr trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFe2(BO3)3 by Materials Project

Li3MnFe2(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six FeO5 trigonal bipyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.19 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.17 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2Fe(BO3)3 by Materials Project

Li3Mn2Fe(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2Fe(BO3)3 by Materials Project

Li3Mn2Fe(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are two shorter (1.99 Å) and two longer (2.02 Å) Li–O bond lengths. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Zn2(CuO7)2 by Materials Project

Sr9Zn2(CuO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Sr–O bond distances ranging from 2.50–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Sr–O bond distances ranging from 2.43–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with five SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, edges with two equivalent SrO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of Sr–O bond distances ranging from 2.45–2.61 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the eighth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, edges with two equivalent SrO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–70°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with two equivalent OSr5Cu octahedra, corners with four OSr4Zn square pyramids, edges with three OSr5Zn octahedra, an edgeedge with one OSr5 square pyramid, edges with two equivalent OSr5 trigonal bipyramids, and edges with two equivalent OSr2Zn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and one Zn2+ atom to form distorted OSr4Zn square pyramids that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 trigonal bipyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, edges with two equivalent OSr4Zn square pyramids, and an edgeedge with one OSr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 square pyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, edges with five OSr5Zn octahedra, and an edgeedge with one OSr5 square pyramid. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with three OSr5Zn octahedra, edges with three OSr4Zn square pyramids, and edges with two equivalent OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the eighth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four OSr5Cu octahedra, edges with four OSr5Zn octahedra, edges with two equivalent OSr5 square pyramids, and edges with two equivalent OSr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–24°. In the ninth O2- site, O2- is bonded to two Sr2+ and two equivalent Zn2+ atoms to form distorted OSr2Zn2 trigonal pyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, and edges with two equivalent OSr5Zn octahedra. The corner-sharing octahedra tilt angles range from 74–75°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5 trigonal bipyramids, edges with four OSr5Cu octahedra, edges with two equivalent OSr5 square pyramids, and an edgeedge with one OSr5 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sr2+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Bi8S13 by Materials Project

Ag3Bi8S13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with four BiS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with ten BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ag–S bond distances ranging from 2.67–2.99 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.53 Å) and four longer (2.91 Å) Ag–S bond lengths. There are four inequivalent Bi+2.88+ sites. In the first Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with three BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–S bond distances ranging from 2.70–3.01 Å. In the second Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four BiS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–S bond distances ranging from 2.79–2.90 Å. In the third Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. There are a spread of Bi–S bond distances ranging from 2.66–3.09 Å. In the fourth Bi+2.88+ site, Bi+2.88+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 13–64°. There are a spread of Bi–S bond distances ranging from 2.63–2.87 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with four equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, and edges with twelve SAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second S2- site, S2- is bonded to one Ag1+ and three Bi+2.88+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SAg2Bi4 octahedra, corners with six SAg2Bi3 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with five SAg2Bi4 octahedra, edges with ten SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi+2.88+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.88+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with three equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, a cornercorner with one SAgBi3 tetrahedra, edges with seven SAg2Bi4 octahedra, and edges with three equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh S2- site, S2- is bonded to one Ag1+ and four Bi+2.88+ atoms to form SAgBi4 square pyramids that share corners with three SAg2Bi4 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with five SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al9SiC7N by Materials Project

Al9SiC7N is Aluminum carbonitride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are nine inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form AlCN3 tetrahedra that share corners with nine AlCN3 tetrahedra and corners with four AlC4 trigonal pyramids. The Al–C bond length is 1.93 Å. All Al–N bond lengths are 2.04 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are three shorter (1.96 Å) and one longer (2.15 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 trigonal pyramids that share corners with four AlCN3 tetrahedra, corners with six equivalent AlC4 trigonal pyramids, and edges with three equivalent AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.20 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.94 Å) and one longer (2.26 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.20 Å) Al–C bond lengths. In the sixth Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with seven AlC4 tetrahedra, and corners with three equivalent AlC4 trigonal pyramids. There are one shorter (2.00 Å) and three longer (2.03 Å) Al–C bond lengths. In the seventh Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form distorted AlC3N tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with nine AlCN3 tetrahedra, and edges with three equivalent SiC4 tetrahedra. All Al–C bond lengths are 2.16 Å. The Al–N bond length is 1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.17 Å) Al–C bond lengths. In the ninth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.94 Å) and three longer (2.17 Å) Al–C bond lengths. Si4+ is bonded to four C4- atoms to form distorted SiC4 tetrahedra that share corners with six AlC4 tetrahedra, corners with six equivalent SiC4 tetrahedra, and edges with three equivalent AlC3N tetrahedra. There is one shorter (1.73 Å) and three longer (2.17 Å) Si–C bond length. There are seven inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl3Si tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the third C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fourth C4- site, C4- is bonded to three equivalent Al3+ and one Si4+ atom to form CAl3Si tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent CAl3Si tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fifth C4- site, C4- is bonded to three equivalent Al3+ and three equivalent Si4+ atoms to form distorted CAl3Si3 octahedra that share corners with three equivalent CAl3Si tetrahedra, corners with three equivalent NAl4 tetrahedra, and edges with six equivalent CAl3Si3 octahedra. In the sixth C4- site, C4- is bonded to six Al3+ atoms to form CAl6 octahedra that share corners with six CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra. In the seventh C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr(IrO3)3 by Materials Project

Ba2Sr(IrO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with two BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–3.01 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.98 Å) Sr–O bond lengths. There are six inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sr2+, and two Ir4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14(WO3)19 by Materials Project

Na14(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.79 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. All Na–O bond lengths are 2.79 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.79 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.83 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.80 Å. There are eleven inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.97–2.07 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) W–O bond lengths. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two W atoms. In the seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventeenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the nineteenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2VNi9 by Materials Project

Ti2VNi9 is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six VNi12 cuboctahedra, edges with twenty-four NiTi3VNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are six shorter (2.52 Å) and six longer (2.55 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3VNi8 cuboctahedra, edges with eighteen NiTi2V2Ni8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with six VNi12 cuboctahedra, and faces with twelve NiTi2V2Ni8 cuboctahedra. There are six shorter (2.52 Å) and six longer (2.55 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3VNi8 cuboctahedra, edges with eighteen NiTi3VNi8 cuboctahedra, faces with three equivalent VNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.52–2.56 Å. In the fourth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi2V2Ni8 cuboctahedra, edges with eighteen NiTi3VNi8 cuboctahedra, faces with three equivalent VNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.52–2.56 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with nine VNi12 cuboctahedra, edges with twenty-four NiTi3VNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.51–2.53 Å. In the second V site, V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent VNi12 cuboctahedra, edges with twenty-four NiTi3VNi8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. All V–Ni bond lengths are 2.52 Å. In the third V site, V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with twelve VNi12 cuboctahedra, edges with twenty-four NiTi2V2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2V2Ni8 cuboctahedra. There are six shorter (2.52 Å) and six longer (2.54 Å) V–Ni bond lengths. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.54 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four VNi12 cuboctahedra, edges with twelve NiTi2V2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two VNi12 cuboctahedra, and faces with sixteen NiTi2V2Ni8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.53 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.54 Å. In the fourth Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2V2Ni8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.54 Å. In the fifth Ni site, Ni is bonded to two Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with three VNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.58 Å. In the sixth Ni site, Ni is bonded to two equivalent Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. In the seventh Ni site, Ni is bonded to two Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with three VNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.58 Å. In the eighth Ni site, Ni is bonded to two equivalent Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four VNi12 cuboctahedra, edges with sixteen NiTi2V2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi2V2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. In the ninth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with two VNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.58 Å. In the tenth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two VNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. In the eleventh Ni site, Ni is bonded to two equivalent Ti, two V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2V2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four VNi12 cuboctahedra, edges with twelve NiTi2V2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two VNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. In the twelfth Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra.

36 MATERIALS SCIENCE↗