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DOE OSTI2020

Materials Data on SrFe3P4HO16 by Materials Project

SrFe3P4HO16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.32 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 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 and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaFe2F9 by Materials Project

KCaFe2F9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.89–3.21 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.93–3.20 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are two shorter (2.19 Å) and four longer (2.42 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Ca–F bond distances ranging from 2.24–2.43 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three CaF6 octahedra and corners with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Fe–F bond distances ranging from 1.94–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent CaF6 octahedra and corners with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of Fe–F bond distances ranging from 1.94–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three CaF6 octahedra and corners with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–61°. There are a spread of Fe–F bond distances ranging from 1.91–1.97 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ca2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. 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 150 degrees geometry to one K1+, one Ca2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ca2+, and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePO5 by Materials Project

Na2FePO5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.38–2.97 Å. 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 2.31–2.82 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.89–2.18 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in an octahedral geometry to four Na1+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4FeS7 by Materials Project

Yb4FeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb+2.75+ sites. In the first Yb+2.75+ site, Yb+2.75+ is bonded to seven S2- atoms to form distorted YbS7 square pyramids that share corners with two equivalent YbS6 octahedra, corners with four equivalent FeS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, corners with two equivalent SYb4S trigonal bipyramids, an edgeedge with one FeS6 octahedra, edges with three equivalent YbS6 octahedra, and faces with two equivalent YbS7 square pyramids. The corner-sharing octahedra tilt angles range from 15–51°. There are a spread of Yb–S bond distances ranging from 2.66–3.28 Å. In the second Yb+2.75+ site, Yb+2.75+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four equivalent YbS6 octahedra, corners with two equivalent YbS7 square pyramids, an edgeedge with one YbS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Yb–S bond distances ranging from 2.76–3.02 Å. In the third Yb+2.75+ site, Yb+2.75+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one FeS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, corners with two equivalent YbS7 square pyramids, edges with two equivalent YbS6 octahedra, an edgeedge with one YbS7 pentagonal bipyramid, and edges with three equivalent YbS7 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Yb–S bond distances ranging from 2.65–2.97 Å. In the fourth Yb+2.75+ site, Yb+2.75+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.66–3.14 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with four equivalent YbS7 square pyramids, corners with two equivalent SYb4S trigonal bipyramids, edges with two equivalent FeS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and an edgeedge with one YbS7 square pyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–S bond distances ranging from 2.24–2.48 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb+2.75+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Yb+2.75+, two equivalent Fe3+, and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded to four Yb+2.75+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share corners with two equivalent FeS6 octahedra, corners with two equivalent YbS7 square pyramids, corners with two equivalent SYb4 tetrahedra, corners with four equivalent SYb5 trigonal bipyramids, and edges with three SYb4S trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the fourth S2- site, S2- is bonded to five Yb+2.75+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb3Fe2 square pyramids, corners with four equivalent SYb4 tetrahedra, corners with four equivalent SYb4S trigonal bipyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4S trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.75+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded to four Yb+2.75+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb4 tetrahedra, corners with six SYb4S trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three Yb+2.75+ and two equivalent Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, and edges with two equivalent SYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoBi2(AsO6)2 by Materials Project

FeCoBi2(AsO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 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 four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.13 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.76–2.15 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.84 Å. In the second Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.87 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two FeO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two FeO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+, one Bi4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Bi4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3FeBAsO7 by Materials Project

Na3FeBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. 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 2.26–2.93 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Fe10SnO20 by Materials Project

Ba3SnFe10O20 crystallizes in the monoclinic C2/m 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 six O2- atoms. There are two shorter (2.67 Å) and four longer (2.84 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.11 Å. There are three 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 SnO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–67°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. There are four shorter (1.99 Å) and two longer (2.02 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.10 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to one Ba2+, two equivalent Fe3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OBaFe2Sn tetrahedra. In the third O2- site, O2- is bonded to two Ba2+ and two Fe3+ atoms to form distorted OBa2Fe2 tetrahedra that share corners with three OBaFe2Sn tetrahedra and an edgeedge with one OBa2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Fe3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.81 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VFeF7 by Materials Project

Na2VFeF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.88 Å. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent VF6 octahedra, edges with two equivalent VF6 octahedra, and edges with four FeF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–F bond distances ranging from 2.24–2.84 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.49–2.87 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.44–2.87 Å. In the fifth Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, a cornercorner with one VF6 octahedra, edges with three NaF8 hexagonal bipyramids, edges with three VF6 octahedra, and edges with three FeF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–F bond distances ranging from 2.32–2.88 Å. In the sixth Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two NaF8 hexagonal bipyramids, corners with two VF6 octahedra, an edgeedge with one NaF8 hexagonal bipyramid, edges with two equivalent VF6 octahedra, and edges with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Na–F bond distances ranging from 2.19–2.92 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four FeF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. In the third V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two NaF8 hexagonal bipyramids, corners with four FeF6 octahedra, and edges with three NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–F bond distances ranging from 1.96–1.99 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 corners with two equivalent FeF6 octahedra, corners with four VF6 octahedra, and edges with four NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Fe–F bond distances ranging from 2.06–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four VF6 octahedra, and edges with five NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Fe–F bond distances ranging from 2.06–2.09 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one V2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V2+, and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V2+, and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Fe3+ atoms. In the eleventh F1- site, F1- is bonded to three Na1+ and one V2+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra. In the twelfth F1- site, F1- is bonded to three Na1+ and one V2+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V2+ atom. In the fourteenth F1- site, F1- is bonded to three Na1+ and one V2+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFeH2S2O9 by Materials Project

KFeH2S2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.09 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3Fe(PO4)6 by Materials Project

Li6Mn3Fe(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.68 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.61 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.62 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.22 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 1.94–2.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FePCO7 by Materials Project

Li2FeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the second 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 1.97–2.20 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–77°. There are a spread of Li–O bond distances ranging from 1.95–2.36 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–75°. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the seventh 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 1.98–2.18 Å. In the eighth 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 1.97–2.27 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. 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 four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–51°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFe2(P2O7)2 by Materials Project

BaFe2(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.18 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 1.98–2.08 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 31–52°. 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 41–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven 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 Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Non-Fouling, Low Cost Electrolytic Coagulation & Disinfection for Treating Flowback and Produced Water for Reuse

Executive Summary This Final Report is composed of two major sections. The first section presents experimental results obtained in the laboratory during Budget Period 1. The second section presents results from the field test conducted during Budget Period 2. Laboratory Results This research investigated a novel electrochemical process for producing a ferric iron coagulant for use in treating flowback and produced water from hydraulic fracturing and oil production operations. The treatment system improves the effectiveness and lowers the cost of coagulation processes using Fe3+ as the coagulant. The electrolytic coagulant generation (ECG) system uses an electrochemical cell to produce acid and base from oilfield brine solutions. The acid is used to dissolve scrap iron to provide a Fe3+ coagulating agent. The base is used to neutralize the treated water. Compared to conventional electrocoagulation (EC), the main advantage of the ECG system is an order of magnitude lower cost for the source of iron. The second advantage over conventional EC is that it can deliver Fe3+ doses greater than 1 mM, since it is not limited by the amount of dissolved oxygen in the water required to oxidize ferrous to ferric iron. The capital costs for conventional EC and the ECG system are similar, but the operational costs for the ECG system are an order of magnitude lower than conventional EC. The combined costs for iron and electrical energy for treating 1 m3 of FPW with 1 mM Fe3+ is estimated to be $0.87 for conventional EC, and $0.087 for the ECG system. The estimated all-in cost for treating FPW with a 2 mM Fe3+ dose is $0.73/m3 ($0.12/bbl). Field Test Results The field test was conducted at the Paul Foster Central Tank Battery (CTB) in Lea County, New Mexico from November 10, 2022 through December 15, 2022. The feed water to the system was produced water from the Tatanka 1H formation. After approximately two weeks of testing, the initial batch of produced water had been treated and no untreated produced water was available. Thus, after this time, the feed water to the system consisted of previously treated water (i.e., recycled water). The recycled water had nearly all colloidal particles removed, and had a much lower alkalinity due to precipitation of carbonate minerals during the first pass through the system. Although the recycled water was not an ideal test solution due to its low particulate concentrations, its lower alkalinity did allow us to identify the main problem with the treatment system. The main problem with the treatment system was caused by the high alkalinity of the initial feed water (5.4 meq/L) that consumed a significant fraction of the electrochemically generated acid. This resulted in pH values exiting the iron contact tank that were too high to dissolve enough iron to effectively treat the produced water. Tests performed with recycled water with lower alkalinity did not have this issue, and dissolved iron concentrations greater than 20 mM could be achieved. One consistent observation was that effluent water from the iron contact tank was always free of particulates, even when fed with circumneutral solutions. This suggests that there is no need to dissolve high concentrations of iron if all the water to be treated is passed through the scrap iron canister. In this case, dissolved O2 and hypochlorous acid can promote sufficient iron corrosion to provide an effective coagulating agent – even in neutral pH water. This solves the problem resulting from highly alkaline produced water. Modifications to the design of the treatment system were made based on the field test results. These modifications will add minimal additional cost, and were tested in bench-scale laboratory experiments. In short-term testing, the modified treatment process was able to remove colloidal FeS particulates to levels below detection. Long-term, steady state testing will be required to determine whether the modified process is suitable for commercial treatment systems.

54 ENVIRONMENTAL SCIENCES↗
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↗