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Materials Data on Li11Cr3Fe3O16 by Materials Project

Li11Cr3Fe3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first 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 1.90–1.98 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two FeO6 octahedra, edges with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–68°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the third 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 1.97–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two FeO6 octahedra, edges with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–68°. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four LiO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–65°. There are a spread of Li–O bond distances ranging from 2.03–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, edges with two equivalent CrO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the eleventh 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 CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one CrO6 octahedra, edges with two FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–69°. There are a spread of Li–O bond distances ranging from 1.86–1.89 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.90–2.05 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cr4+ atoms to form OLi3Cr2 trigonal bipyramids that share corners with three equivalent OLi4Cr2 octahedra, corners with four OLi3CrFe square pyramids, corners with four OLi2CrFe2 trigonal bipyramids, edges with three OLi3Cr2Fe octahedra, and edges with two OLi3CrFe square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. In the second O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi3CrFe square pyramids that share corners with four OLi3Cr2 trigonal bipyramids, an edgeedge with one OLi4Fe2 octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, edges with two equivalent OLi3CrFe square pyramids, and edges with two OLi2CrFe2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi3CrFe square pyramids that share corners with three equivalent OLi4CrFe octahedra, corners with four OLi3Cr2 trigonal bipyramids, edges with three OLi3Cr2Fe octahedra, edges with two equivalent OLi3CrFe square pyramids, and edges with two OLi3Cr2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form OLi2CrFe2 trigonal bipyramids that share corners with three equivalent OLi3CrFe2 pentagonal pyramids, corners with four OLi3CrFe square pyramids, corners with four OLi3Cr2 trigonal bipyramids, an edgeedge with one OLi4Fe2 octahedra, and edges with two OLi3CrFe square pyramids. In the fifth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Fe3+ atoms to form distorted OLi3CrFe2 pentagonal pyramids that share corners with two equivalent OLi3Cr2Fe octahedra, corners with three equivalent OLi2CrFe2 trigonal bipyramids, edges with five OLi4Cr2 octahedra, edges with two OLi3CrFe square pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–22°. In the sixth O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi3CrFe square pyramids that share corners with four OLi3Cr2 trigonal bipyramids, an edgeedge with one OLi4Fe2 octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, edges with two equivalent OLi3CrFe square pyramids, and edges with two OLi2CrFe2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Fe3+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with three equivalent OLi4Fe2 octahedra, corners with four OLi3CrFe square pyramids, corners with four OLi3Cr2 trigonal bipyramids, an edgeedge with one OLi3CrFe2 pentagonal pyramid, and edges with two OLi3CrFe square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr4+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi3CrFe square pyramids that share corners with three equivalent OLi4CrFe octahedra, corners with four OLi3Cr2 trigonal bipyramids, edges with three OLi3Cr2Fe octahedra, edges with two equivalent OLi3CrFe square pyramids, and edges with two OLi3Cr2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, corners with three equivalent OLi3Cr2 trigonal bipyramids, edges with six OLi3Cr2Fe octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, edges with two OLi3CrFe square pyramids, and an edgeedge with one OLi2Cr2Fe trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–30°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr4+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to four Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi4CrFe octahedra that share corners with two OLi3Cr2Fe octahedra, corners with three equivalent OLi3CrFe square pyramids, edges with five OLi3Cr2Fe octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, an edgeedge with one OLi3CrFe square pyramid, and edges with two OLi3Cr2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–85°. In the thirteenth O2- site, O2- is bonded to two Li1+, two Cr4+, and one Fe3+ atom to form OLi2Cr2Fe trigonal bipyramids that share corners with three equivalent OLi3Cr2Fe octahedra, corners with four OLi3CrFe square pyramids, corners with four OLi3Cr2 trigonal bipyramids, edges with three OLi4Cr2 octahedra, and edges with two OLi3CrFe square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fourteenth O2- site, O2- is bonded to four Li1+, one Cr4+, and one Fe3+ atom to form OLi4CrFe octahedra that share corners with two OLi3Cr2Fe octahedra, corners with three equivalent OLi3CrFe square pyramids, edges with five OLi3Cr2Fe octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, an edgeedge with one OLi3CrFe square pyramid, and edges with two OLi3Cr2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–86°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 octahedra that share corners with four OLi4Cr2 octahedra, corners with three equivalent OLi3Fe2 trigonal bipyramids, edges with two equ

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4KLiFe2F12 by Materials Project

Cs4KLiFe2F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent KF6 octahedra, and faces with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cs–F bond distances ranging from 3.19–3.46 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent FeF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one KF6 octahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cs–F bond distances ranging from 3.26–3.40 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All K–F bond lengths are 2.60 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent FeF6 octahedra. All Li–F bond lengths are 2.07 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent KF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.95 Å) and three longer (2.00 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one K1+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Fe2(Ge2O7)2 by Materials Project

Ba3Fe2Ge4O14 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.05 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 FeO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.87 Å) and two longer (2.00 Å) Fe–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is two shorter (1.75 Å) and two longer (1.85 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Fe3Co2(MoO6)5 by Materials Project

Sr10Fe3Co2(MoO6)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. There are three inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three FeO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 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 six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.02 Å) and two longer (2.05 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share a cornercorner with one OSr4FeMo octahedra and edges with three OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the third O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fifth O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Co2+ atom to form distorted OSr4CoMo octahedra that share corners with three equivalent OSr4FeMo octahedra and edges with two OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30FeO32 by Materials Project

NaMg30FeO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.26 Å) Na–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.19 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.12 Å) and four longer (2.14 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.07 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The O–Mg bond length is 2.00 Å. In the seventh O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of O–Mg bond distances ranging from 2.00–2.13 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both O–Mg bond lengths are 2.13 Å. In the twelfth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.11 Å) and two longer (2.13 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3FeRuO7 by Materials Project

Sr3FeRuO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 9–54°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr4FeRu octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form OSr5Ru octahedra that share corners with nine OSr4FeRu octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4FeRu octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbFe(PO4)3 by Materials Project

NaFeNb(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.64 Å) Na–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Nb–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.04 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2AlFe(SiO3)4 by Materials Project

Na2FeAl(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Fe3+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Fe3+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Fe3Ni7O20 by Materials Project

Li10Fe3Ni7O20 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six 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 FeO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.11 Å) and two longer (2.18 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 FeO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.11–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. All Li–O bond lengths are 2.14 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 six LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.01 Å) and two longer (2.09 Å) Fe–O bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ni–O bond distances ranging from 1.91–2.15 Å. In the second Ni3+ site, Ni3+ 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.93–2.15 Å. In the third Ni3+ site, Ni3+ 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.15 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (1.92 Å) and two longer (2.16 Å) Ni–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Ni3+ atom to form OLi3Fe2Ni octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Fe2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the second O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Ni3+ atoms to form OLi3FeNi2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Fe2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3FeNi2 octahedra and edges with twelve OLi3Fe2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3FeNi2 octahedra and edges with twelve OLi3Fe2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3(FeO6)2 by Materials Project

Cr3(FeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. 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 six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na8FeH12S6(NO18)2 by Materials Project

K3Na8FeH12S6(NO18)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three K3Na8FeH12S6(NO18)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.05 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent SO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.35 Å) and three longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Fe–O bond lengths are 2.03 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(FeSe2)2 by Materials Project

V(FeSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.53 Å) and four longer (2.54 Å) V–Se bond lengths. Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–Se bond distances ranging from 2.41–2.79 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14FeCuO16 by Materials Project

Mg14FeCuO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent CuO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.12 Å) Fe–O bond lengths. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.25 Å) Cu–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of corner and edge-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Mg2+ and one Cu1+ atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.13 Å. In the third O2- site, O2- is bonded to five Mg2+ and one Cu1+ atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.11 Å) and two longer (2.13 Å) O–Mg bond lengths. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fifth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe3+ atoms to form OMg4Fe2 octahedra that share corners with six OMg4Fe2 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Fe2 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu1+ atoms to form OMg4Cu2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Cu1+ atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 2.03 Å. In the ninth O2- site, O2- is bonded to five Mg2+ and one Cu1+ atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of O–Mg bond distances ranging from 2.03–2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeN2Cl5O by Materials Project

FeN2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeN2OCl5 clusters. Fe3+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Fe–O bond length is 1.85 Å. There are a spread of Fe–Cl bond distances ranging from 2.23–2.39 Å. N2+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.48 Å. O2- is bonded in a distorted single-bond geometry to one Fe3+ and three Cl1- atoms. There are two shorter (2.31 Å) and one longer (2.56 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent N2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Fe(NiO5)2 by Materials Project

La4Fe(NiO5)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.82 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–3.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five NiO6 octahedra, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 1.94–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLa5Fe octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ni+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Ni+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ni+2.50+ atoms. In the seventh O2- site, O2- is bonded to four La3+ and two equivalent Ni+2.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFeH8(NF3)2 by Materials Project

(NH4)2NaFeF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaFeF6 framework. In the NaFeF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.40 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.90 Å. F1- is bonded in a linear geometry to one Na1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe(SeO3)2 by Materials Project

NaFe(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.86 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Fe3+, and one Se4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Fe3+, and one Se4+ atom to form a mixture of distorted corner and edge-sharing ONa2FeSe tetrahedra. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ti(FeO4)2 by Materials Project

Ca3TiFe2O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.99 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent TiO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ti4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗