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DOE OSTI2020

Materials Data on Ba9Ca3La4(Fe4O15)2 by Materials Project

Ba9Ca3La4(Fe4O15)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.20 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with three FeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.26 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with three FeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.81 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.82 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.84 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.73 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.75 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–60°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–59°. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–58°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom to form a mixture of distorted face and corner-sharing OBa3CaLaFe octahedra. The corner-sharing octahedra tilt angles range from 31–34°. In the twenty-sixth O2- site, O2- is bonded to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom to form distorted face-sharing OBa3CaLaFe octahedra. In the twenty-seventh O2- site, O2- is bonded to three Ba2+, two La3+, and one Fe3+ atom to form distorted face-sharing OBa3La2Fe octahedra. In the twenty-eighth O2- site, O2- is bonded to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom to form distorted corner-sharing OBa3CaLaFe octahedra. The corner-sharing octahedra tilt angles range from 31–34°. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAg(SeO3)2 by Materials Project

AgFe(SeO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–2.86 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4P2N3O8F9 by Materials Project

(Fe4P2O8F9)2(N2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of six ammonia molecules and one Fe4P2O8F9 framework. In the Fe4P2O8F9 framework, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with three FeO2F4 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are one shorter (2.02 Å) and one longer (2.03 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.83–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four FeO2F4 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. Both Fe–O bond lengths are 2.01 Å. There are a spread of Fe–F bond distances ranging from 1.94–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four FeO2F4 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. Both Fe–O bond lengths are 1.99 Å. There is two shorter (1.95 Å) and two longer (1.97 Å) Fe–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNp3FeF15 by Materials Project

NaNp3FeF15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent FeF6 octahedra. There are a spread of Na–F bond distances ranging from 2.63–2.69 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.41 Å. There are six inequivalent Np+3.67+ sites. In the first Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.53 Å. In the second Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.53 Å. In the third Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.52 Å. In the fourth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.54 Å. In the fifth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.53 Å. In the sixth Np+3.67+ site, Np+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.20–2.56 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Np+3.67+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Np+3.67+, and one Fe3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Np+3.67+ atoms. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Np+3.67+ and one Fe3+ atom. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe3P8(H11O18)2 by Materials Project

KFe3P8(H7O16)2(H2O)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of sixteen water molecules and two KFe3P8(H7O16)2 sheets oriented in the (0, 0, 1) direction. In each KFe3P8(H7O16)2 sheet, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.16 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 PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. There are seven 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are sixteen 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 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrFeO2F by Materials Project

SrFeO2F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.69 Å. Both Sr–F bond lengths are 2.62 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are two shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms. F1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Al(FeO3)4 by Materials Project

La3Al(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.70 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.88 Å. In the third 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 2.43–2.91 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of Fe–O bond distances ranging from 1.95–2.47 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are a spread of Al–O bond distances ranging from 1.85–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlFeS2 by Materials Project

TlFeS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlFeSe2 by Materials Project

TlFeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Fe–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.70 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe2P3(O4F3)2 by Materials Project

KFe2P3(O4F3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.22 Å. There are a spread of K–F bond distances ranging from 2.79–3.20 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are one shorter (1.99 Å) and one longer (2.02 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.98 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.00 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of P–O bond distances ranging from 1.51–1.53 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.61 Å. In the third P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is one shorter (1.48 Å) and one longer (1.50 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.58 Å) P–F bond length. There are eight 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 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2MoO9 by Materials Project

Sr3Fe2MoO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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, faces with three equivalent MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.06 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 MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There is three shorter (1.94 Å) and three longer (1.95 Å) Mo–O bond length. 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 two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (1.96 Å) and four longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 2.02–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBaFe2(PO4)3 by Materials Project

KBaFe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.02 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 equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.03 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sr6ZnFe6F34 by Materials Project

Na2Sr6Fe6ZnF34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.99 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two ZnF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Na–F bond distances ranging from 2.24–2.44 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two ZnF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–F bond distances ranging from 2.30–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.98 Å. There are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.55–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.75 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.71 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–3.00 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.43–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.70 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.76 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.73 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.53–3.02 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.96 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 1.91–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the fourth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Fe–F bond distances ranging from 1.93–2.00 Å. In the fifth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Fe–F bond distances ranging from 1.90–2.00 Å. In the sixth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. In the seventh Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Fe–F bond distances ranging from 1.92–1.99 Å. In the eighth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–F bond distances ranging from 1.91–2.00 Å. In the ninth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Fe–F bond distances ranging from 1.90–2.01 Å. In the tenth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one FeF6 octahedra, and a cornercorner with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Fe–F bond distances ranging from 1.92–2.04 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–F bond distances ranging from 1.91–1.98 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two NaF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Zn–F bond distances ranging from 2.00–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two NaF6 octahedra and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Zn–F bond distances ranging from 2.04–2.14 Å. There are sixty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sr2+, and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one Zn2+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Fe3+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the twenty-third F1- site, F1- is bonded to two Na1+, one Sr2+, and one Fe3+ atom to form distorted FNa2SrFe tetrahedra that share corners with two FNaSr2Zn tetrahedra and an edgeedge with one FNa2SrZn tetrahedra. In the twenty-fourth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Zn2+ atom to form distorted FNa2SrZn tetrahedra that share corners with three FNaSr2Zn tetrahedra and an edgeedge with one FNa2SrFe tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Fe3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-ninth F1- site, F1- is bonded to one Na1+, two Sr2+, and one Fe3+ atom to form distorted FNaSr2Fe tetrahedra that share corners with two FNaSr2Zn tetrahedra and an edgeedge with one FNaSr2Fe tetrahedra. In the thirtieth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Zn2+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Fe3+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Fe3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one Zn2+ atom. In the thirty-eighth F1- site, F1- is bonded to one Na1+, two Sr2+, and one Fe3+ atom to form distorted FNaSr2Fe tetrahedra that share a cornercorner with one FNa2SrFe tetrahedra and an edgeedge with one FNaSr2Fe tetrahedra. In the thirty-ninth F1- site, F1- is bonded to one Na1+, two Sr2+, and one Zn2+ atom to form distorted FNaSr2Zn tetrahedra that share corners with two FNa2SrZn tetrahedra and an edgeedge with one FNa2SrFe tetr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe6O11 by Materials Project

Ba2Fe6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.09 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 five FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.12 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent Fe3+ atoms to form distorted OBa2Fe2 tetrahedra that share corners with four equivalent OBa2Fe2 tetrahedra and a cornercorner with one OBaFe3 trigonal pyramid. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Fe3+ atoms to form distorted OBaFe3 trigonal pyramids that share corners with two equivalent OBa2Fe2 tetrahedra and a cornercorner with one OBaFe3 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Y4Fe8Co8O43 by Materials Project

Sr12Y4Fe8Co8O43 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.89 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.92 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.90 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.23 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.68 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.67 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. There are eight inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fifth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the sixth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. In the seventh Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the eighth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Co–O bond distances ranging from 1.85–2.24 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to two Y3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Fe3+ atoms to form distorted OSr3YFe2 octahedra that share a cornercorner with one OY2Co2 tetrahedra and an edgeedge with one OSr4Co2 octahedra. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP2O7 by Materials Project

LiFeP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNaFe2F9 by Materials Project

NaBaFe2F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.91 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.75–3.06 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Fe–F bond distances ranging from 1.91–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Fe–F bond distances ranging from 1.91–2.05 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ba2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaMnFe2F14 by Materials Project

Ba2CaMnFe2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.28 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.65 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–F bond distances ranging from 1.93–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗