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DOE OSTI2020

Materials Data on La12Fe2I17 by Materials Project

La12Fe2I17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.20–3.44 Å. In the second La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.93 Å. There are a spread of La–I bond distances ranging from 3.28–3.43 Å. In the third La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Fe bond length is 3.03 Å. There are a spread of La–I bond distances ranging from 3.30–3.45 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.47 Å. There are a spread of La–I bond distances ranging from 3.26–3.67 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.53 Å. There are a spread of La–I bond distances ranging from 3.30–3.72 Å. In the sixth La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The La–Fe bond length is 2.92 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. Fe is bonded in an octahedral geometry to six La atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a T-shaped geometry to three La atoms. In the second I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the sixth I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the seventh I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the ninth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Se6N by Materials Project

La5NSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.37 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.88–3.39 Å. In the third La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.29 Å. There are a spread of La–Se bond distances ranging from 2.99–3.19 Å. In the fourth La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.28 Å. There are a spread of La–Se bond distances ranging from 3.01–3.17 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.14–3.37 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.15–3.33 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.36 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.44 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.41 Å. There are a spread of La–Se bond distances ranging from 3.04–3.27 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.42 Å. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.33 Å. There are a spread of La–Se bond distances ranging from 2.96–3.20 Å. In the twelfth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.32 Å. There are a spread of La–Se bond distances ranging from 2.95–3.22 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.50 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.00–3.27 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.59 Å. In the sixteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.65 Å. In the seventeenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.34 Å. There are a spread of La–Se bond distances ranging from 3.06–3.42 Å. In the eighteenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and six Se2- atoms. The La–N bond length is 2.30 Å. There are a spread of La–Se bond distances ranging from 3.08–3.44 Å. In the nineteenth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.99–3.23 Å. In the twentieth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.92–3.42 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, a cornercorner with one SeLa5 trigonal bipyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–71°. In the fourth N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with two equivalent SeLa5 square pyramids, a cornercorner with one NLa4 tetrahedra, corners with two equivalent SeLa5 trigonal bipyramids, an edgeedge with one SeLa6 octahedra, and an edgeedge with one SeLa5 square pyramid. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with three NLa4 tetrahedra, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to six La3+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the thirteenth Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share a cornercorner with one SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, and edges with three SeLa5 square pyramids. The corner-sharing octahedral tilt angles are 43°. In the fifteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with two equivalent SeLa5 trigonal bipyramids, and edges with two SeLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the twenty-first Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two equivalent NLa4 tetrahedra, a cornercorner with one SeLa5 trigonal bipyramid, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the twenty-second Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two SeLa5 square pyramids, corners with two equivalent NLa4 tetrahedra, edges with two NLa4 tetrahedra, and an edgeedge with one SeLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. In the twenty-third Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPdC4Br by Materials Project

RbPdC4Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent Br1- atoms. All Rb–Br bond lengths are 3.72 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing PdC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–C bond lengths are 2.00 Å. Both Pd–Br bond lengths are 2.77 Å. In the second Pd2+ site, Pd2+ is bonded to four equivalent C+0.50- and two Br1- atoms to form corner-sharing PdC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–C bond lengths are 2.01 Å. Both Pd–Br bond lengths are 2.62 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a linear geometry to one Pd2+ and one C+0.50- atom. The C–C bond length is 1.25 Å. In the second C+0.50- site, C+0.50- is bonded in a linear geometry to one Pd2+ and one C+0.50- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two Pd2+ atoms to form a mixture of edge and corner-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two Pd2+ atoms to form a mixture of edge and corner-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Br–Rb bond lengths are 3.72 Å. The Br–Pd bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZr6BCl15 by Materials Project

RbZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.61 Å. There are five inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.32 Å. There are four shorter (2.55 Å) and one longer (2.67 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Zr–B bond length is 2.32 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.76 Å. In the third Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. In the fourth Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.31 Å. There are four shorter (2.57 Å) and one longer (2.66 Å) Zr–Cl bond lengths. In the fifth Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. In the second B3- site, B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.83+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHf6CCl15 by Materials Project

KHf6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.36–3.52 Å. There are five inequivalent Hf sites. In the first Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Hf–C bond length is 2.22 Å. There are four shorter (2.50 Å) and one longer (2.66 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Hf–C bond length is 2.23 Å. There are a spread of Hf–Cl bond distances ranging from 2.50–2.74 Å. In the third Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Hf–C bond length is 2.27 Å. There are a spread of Hf–Cl bond distances ranging from 2.51–2.66 Å. In the fourth Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Hf–C bond length is 2.22 Å. There are four shorter (2.53 Å) and one longer (2.64 Å) Hf–Cl bond lengths. In the fifth Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Hf–C bond length is 2.27 Å. There are a spread of Hf–Cl bond distances ranging from 2.51–2.66 Å. There are two inequivalent C sites. In the first C site, C is bonded in an octahedral geometry to six Hf atoms. In the second C site, C is bonded in an octahedral geometry to six Hf atoms. There are eleven inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Hf atoms. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two Hf atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the sixth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the seventh Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the eighth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the ninth Cl site, Cl is bonded in a bent 120 degrees geometry to two Hf atoms. In the tenth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the eleventh Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZr6NCl15 by Materials Project

KZr6NCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.55 Å. There are five inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–N bond length is 2.23 Å. There are four shorter (2.54 Å) and one longer (2.66 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Zr–N bond length is 2.24 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.74 Å. In the third Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Zr–N bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.67 Å. In the fourth Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–N bond length is 2.22 Å. There are four shorter (2.57 Å) and one longer (2.64 Å) Zr–Cl bond lengths. In the fifth Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. The Zr–N bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. In the second N3- site, N3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.83+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.83+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.83+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuBrCl3 by Materials Project

Cs2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to four equivalent Br1- and five Cl1- atoms. All Cs–Br bond lengths are 3.64 Å. There are four shorter (3.48 Å) and one longer (3.78 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to one Br1- and eight Cl1- atoms. The Cs–Br bond length is 3.73 Å. There are four shorter (3.44 Å) and four longer (3.64 Å) Cs–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. Br1- is bonded to five Cs1+ and one Cu2+ atom to form distorted BrCs5Cu octahedra that share corners with four equivalent BrCs5Cu octahedra, corners with twelve equivalent ClCs4Cu2 octahedra, edges with four equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Cu2+ atoms to form distorted ClCs4Cu2 octahedra that share corners with two equivalent ClCs4Cu2 octahedra, corners with six equivalent BrCs5Cu octahedra, edges with two equivalent ClCs4Cu2 octahedra, faces with two equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Br2N3Cl by Materials Project

Ca6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.46 Å. All Ca–Cl bond lengths are 3.00 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.46 Å. All Ca–Br bond lengths are 3.09 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.46 Å. All Ca–Br bond lengths are 3.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ca2+ atoms to form NCa6 octahedra that share corners with three equivalent ClCa6 octahedra, edges with three equivalent ClCa6 octahedra, and edges with six equivalent NCa6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ca2+ atoms. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Br2N3Cl by Materials Project

Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.41 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.46 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.45 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with three equivalent ClBa6 octahedra, edges with three equivalent ClBa6 octahedra, and edges with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second N3- site, N3- is bonded to six equivalent Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa3O4 by Materials Project

BaCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with twelve equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.55 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and edges with twelve OBa2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ca bond lengths are 2.55 Å. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3H4 by Materials Project

KNa3H4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent KH6 octahedra and edges with twelve equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.56 Å. Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent NaH6 octahedra, edges with four equivalent KH6 octahedra, and edges with eight equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.56 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Na1+ atoms to form HNa6 octahedra that share corners with six equivalent HNa6 octahedra and edges with twelve HK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All H–Na bond lengths are 2.56 Å. In the third H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCr8Cu3S16 by Materials Project

Cr8MnCu3S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent MnS4 tetrahedra, corners with four CuS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.42 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one MnS4 tetrahedra, corners with five CuS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.42 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–S bond lengths are 2.31 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.29 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three Cr3+ and one Cu2+ atom to form distorted SCr3Cu trigonal pyramids that share corners with three equivalent SCr3Cu trigonal pyramids and edges with three SMnCr3 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3CdO4 by Materials Project

Mg3CdO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.22 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form OMg4Cd2 octahedra that share corners with six equivalent OMg4Cd2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.22 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3MoO4 by Materials Project

Mg3MoO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent MoO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.23 Å. Mo2+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mo2+ atoms to form OMg4Mo2 octahedra that share corners with six equivalent OMg4Mo2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.23 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Mo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing OMg4Mo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing OMg4Mo2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3NiO4 by Materials Project

Mg3NiO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Ni2+ atoms to form OMg4Ni2 octahedra that share corners with six equivalent OMg4Ni2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.12 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OMg4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OMg4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3BO4 by Materials Project

Mg3BO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent BO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.09 Å. B is bonded to six O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six equivalent OMg4B2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.09 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of edge and corner-sharing OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of edge and corner-sharing OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3FeO4 by Materials Project

Mg3FeO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe2+ atoms to form OMg4Fe2 octahedra that share corners with six equivalent OMg4Fe2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.14 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3CoO4 by Materials Project

Mg3CoO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Co2+ atoms to form OMg4Co2 octahedra that share corners with six equivalent OMg4Co2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.13 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OMg4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OMg4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗