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DOE OSTI2020

Materials Data on TiF4 by Materials Project

TiF4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four TiF4 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11S16 by Materials Project

Tb11S16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.21 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.14 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.18 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.16 Å. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.02 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.03 Å. There are eight inequivalent S sites. In the first S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with six STb6 octahedra, corners with three STb5 square pyramids, corners with six STb5 trigonal bipyramids, edges with two STb6 octahedra, edges with two equivalent STb5 square pyramids, edges with two equivalent STb5 trigonal bipyramids, faces with four STb6 octahedra, and a faceface with one STb5 square pyramid. The corner-sharing octahedra tilt angles range from 21–48°. In the second S site, S is bonded to five Tb atoms to form distorted STb5 square pyramids that share corners with seven STb6 octahedra, corners with six STb5 square pyramids, corners with three STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two STb5 trigonal bipyramids, and faces with three STb6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. In the third S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with five STb6 octahedra, corners with five STb5 square pyramids, corners with five STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two equivalent STb5 square pyramids, an edgeedge with one STb5 trigonal bipyramid, faces with three STb6 octahedra, and faces with two STb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–50°. In the fourth S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with eight STb6 octahedra, corners with two STb5 square pyramids, corners with five STb5 trigonal bipyramids, edges with three STb6 octahedra, an edgeedge with one STb5 square pyramid, edges with two equivalent STb5 trigonal bipyramids, faces with two STb6 octahedra, and faces with three STb5 square pyramids. The corner-sharing octahedra tilt angles range from 18–52°. In the fifth S site, S is bonded to five Tb atoms to form STb5 trigonal bipyramids that share corners with ten STb6 octahedra, corners with three STb5 square pyramids, edges with three STb6 octahedra, edges with two STb5 square pyramids, edges with three STb5 trigonal bipyramids, and faces with two STb6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the sixth S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with eight STb6 octahedra, corners with five STb5 square pyramids, corners with two STb5 trigonal bipyramids, edges with four STb6 octahedra, an edgeedge with one STb5 square pyramid, an edgeedge with one STb5 trigonal bipyramid, faces with two equivalent STb6 octahedra, a faceface with one STb5 square pyramid, and faces with two STb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. In the seventh S site, S is bonded to five Tb atoms to form STb5 trigonal bipyramids that share corners with eight STb6 octahedra, corners with four STb5 square pyramids, a cornercorner with one STb5 trigonal bipyramid, edges with three STb6 octahedra, edges with two STb5 square pyramids, edges with three STb5 trigonal bipyramids, and faces with two STb6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the eighth S site, S is bonded to five Tb atoms to form distorted STb5 square pyramids that share corners with eight STb6 octahedra, corners with four equivalent STb5 square pyramids, corners with four STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two STb5 trigonal bipyramids, faces with two STb6 octahedra, and a faceface with one STb5 square pyramid. The corner-sharing octahedra tilt angles range from 11–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(PO3)8 by Materials Project

Li2Cr(PO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one CrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. There are eight 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 LiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–62°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr22Nb10O47 by Materials Project

Sr22Nb10O47 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent NbO5 trigonal bipyramids, and an edgeedge with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Sr–O bond distances ranging from 2.41–2.76 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Sr–O bond distances ranging from 2.39–2.77 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.02 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.13 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.84 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.04 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Sr–O bond distances ranging from 2.38–2.51 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.17 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Sr–O bond distances ranging from 2.40–2.70 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.24 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.02 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.08 Å. In the nineteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Sr–O bond distances ranging from 2.38–2.55 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. In the twenty-first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, a cornercorner with one SrO6 octahedra, corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 trigonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO6 pentagonal pyramid, edges with two equivalent NbO5 trigonal bipyramids, a faceface with one NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.46–2.86 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and edges with two equivalent SrO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–71°. There are a spread of Nb–O bond distances ranging from 1.88–2.02 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.98–2.11 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Nb–O bond distances ranging from 1.89–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.58 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.35 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the seventh Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Nb–O bond distances ranging from 1.89–2.10 Å. In the eighth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.48 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.29 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. There are forty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to four Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Nb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the forty-first O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti7In(PO4)12 by Materials Project

Li5Ti7In(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 pentagonal pyramid, a faceface with one TiO6 octahedra, and a faceface with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.34 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 2.17–2.33 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 2.28–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.26–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.42 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one LiO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of In–O bond distances ranging from 2.05–2.21 Å. There are twelve 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 LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–49°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTaSe3 by Materials Project

CsTaSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Cs–Se bond distances ranging from 3.85–3.92 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Cs–Se bond distances ranging from 3.85–3.93 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Cs–Se bond distances ranging from 3.84–3.94 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cs–Se bond distances ranging from 3.85–3.94 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.77 Å. In the third Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr7Sc5Si6(PO6)12 by Materials Project

Na17Sc5Zr7Si6(PO6)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.73 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.78 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.72 Å. In the fifth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.69 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–3.00 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.78 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the ninth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.69 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.52 Å) and two longer (2.67 Å) Na–O bond lengths. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.52–2.78 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.77 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.94 Å. In the fourteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.68 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.71 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.75 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.77 Å. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.93–2.30 Å. In the second Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.29 Å. In the third Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.28 Å. In the fourth Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.26 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.24 Å. There are seven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.24 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.27 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.24 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. All P–O bond lengths are 1.55 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Ti2Mn8O30 by Materials Project

Sr3La7Ti2Mn8O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.14 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.83 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.81 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are eight inequivalent Mn+3.12+ sites. In the first Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the second Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.03 Å. In the third Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the fourth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the fifth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the sixth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.03 Å. In the seventh Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the eighth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two equivalent La3+, one Ti4+, and one Mn+3.12+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.12+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn+3.12+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa7TiGa7O24 by Materials Project

SrLa7TiGa7O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.13 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Ga–O bond distances ranging from 1.98–2.02 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ga–O bond lengths are 2.00 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are five shorter (2.00 Å) and one longer (2.01 Å) Ga–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. The O–Ga bond length is 2.00 Å. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. The O–Ga bond length is 2.00 Å. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. The O–Ga bond length is 2.00 Å. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. Both O–Ga bond lengths are 2.00 Å. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms. There are one shorter (2.43 Å) and two longer (2.79 Å) O–La bond lengths. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. Both O–Ga bond lengths are 2.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11LaFe6(MoO6)6 by Materials Project

Sr11LaFe6(MoO6)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven 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 FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.11 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 four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.04 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.12 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.14 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.10 Å. In the eighth 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 FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.17 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.14 Å. In the eleventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.17 Å. La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.05 Å. There are six inequivalent Mo+4.83+ sites. In the first Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 2.00–2.08 Å. In the second Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mo–O bond distances ranging from 1.97–2.03 Å. In the third Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. In the fourth Mo+4.83+ site, Mo+4.83+ 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 1–15°. There are a spread of Mo–O bond distances ranging from 1.95–2.05 Å. In the fifth Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.03 Å. In the sixth Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Mo–O bond distances ranging from 1.94–2.04 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with five OSr4FeMo octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the third O2- site, O2- is bonded to four Sr2+, one Mo+4.83+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share corners with four OSr4Mo2 octahedra and edges with two equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo+4.83+, and one Fe3+ atom to form distorted corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Mo+4.83+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Mo+4.83+ atoms to form distorted OSr4Mo2 octahedra that share corners with four OSr4Mo2 octahedra and edges with two equivalent OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, one Mo+4.83+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.83+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+4.83+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Mo+4.83+ atoms to form distorted OSr4Mo2 octahedra that share corners with five OSr4Mo2 octahedra and edges with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twentieth O2- site, O2- is bonded to four Sr2+, one Mo+4.83+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share corners with five OSr4Mo2 octahedra and edges with two equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Mo+4.83+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded to three Sr2+, one La3+, and two Fe3+ atoms to form distorted OSr3LaFe2 octahedra that share corners with four OSr3LaFe2 octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-eighth

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SbO4 by Materials Project

Na3SbO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Na–O bond distances ranging from 2.29–2.72 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Sb–O bond distances ranging from 1.97–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 8–21°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 8–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti6N2O11 by Materials Project

Ba2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to two N3- and nine O2- atoms. There are one shorter (3.25 Å) and one longer (3.36 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.75–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one N3- and ten O2- atoms. The Ba–N bond length is 3.14 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with six TiNO5 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with three TiO6 octahedra and edges with five TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There is one shorter (1.91 Å) and two longer (2.00 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.92–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiN3O3 octahedra and edges with five TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ti–O bond distances ranging from 1.80–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with two equivalent TiNO5 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 25°. The Ti–N bond length is 2.08 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with four TiN3O3 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are two shorter (1.99 Å) and one longer (2.02 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the second N3- site, N3- is bonded in a T-shaped geometry to two Ba2+ and three Ti4+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2Cu5O12 by Materials Project

Li5Mn2Cu5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CuO6 octahedra, edges with two MnO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CuO6 octahedra, edges with two MnO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Cu–O bond distances ranging from 1.97–2.47 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.02 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Cu–O bond distances ranging from 1.96–2.50 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Cu–O bond distances ranging from 1.91–2.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+4.50+, and one Cu2+ atom. In the second O2- site, O2- is bonded to two Li1+, one Mn+4.50+, and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OLi2MnCu3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing OLi3MnCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn+4.50+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Cu2+ atoms to form a mixture of edge and corner-sharing OLi3MnCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to two Li1+, one Mn+4.50+, and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OLi2MnCu3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V4O11F by Materials Project

Li7V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. The Li–F bond length is 2.04 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–27°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. The Li–F bond length is 1.96 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. The Li–F bond length is 2.54 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of V–O bond distances ranging from 1.88–2.10 Å. In the second V4+ site, V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent VO5F octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. The V–F bond length is 2.15 Å. In the third V4+ site, V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with two equivalent VO5F octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. The V–F bond length is 2.18 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with seven OLi4V2 octahedra, and edges with four OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with seven OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–5°. In the third O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form distorted OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with four OLi4V2 octahedra, edges with three OLi3V2 square pyramids, and edges with two equivalent OLi3V2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with two OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with seven OLi4V2 octahedra, and edges with three OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with three OLi3V2 square pyramids, corners with two equivalent OLi3V2 trigonal bipyramids, edges with four OLi4V2 octahedra, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with five OLi3V2 square pyramids, edges with four OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–17°. In the eighth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form distorted OLi3V2 trigonal bipyramids that share corners with two OLi4V2 octahedra, corners with four OLi3V2 square pyramids, edges with three OLi4V2 octahedra, and edges with three OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 16–21°. In the ninth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form distorted OLi3V2 square pyramids that share corners with two OLi4V2 octahedra, corners with five OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with three OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with two OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with five OLi4V2 octahedra, and edges with five OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the eleventh O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with two OLi4V2 octahedra, corners with three OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with six OLi4V2 octahedra, and edges with two OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. F1- is bonded in a 5-coordinate geometry to three Li1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Cu11O15 by Materials Project

Mg4Cu11O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two MgO6 octahedra, and edges with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two MgO6 octahedra, and edges with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.68 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.03 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.24 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.25 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two MgO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with four MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 26–72°. There are a spread of Cu–O bond distances ranging from 1.90–2.65 Å. In the tenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.68 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the eighth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OMgCu4 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OCu5 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OMgCu4 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of corner and edge-sharing OMgCu4 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMgCu4 trigonal bipyramids and edges with three OMg2Cu3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OMgCu4 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the sixteenth O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 trigonal bipyramids that share corners with six OMgCu4 trigonal bipyramids and edges with three OMg2Cu3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CrFe33C4 by Materials Project

Sm4CrFe33C4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.40 Å. Both Sm–C bond lengths are 2.54 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.39 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.40 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.43 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.31–2.75 Å. There are thirty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the second Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with eleven FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.91 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. The Fe–C bond length is 1.92 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.91 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.92 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.85 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–C bond length is 1.86 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.49 Å. The Fe–C bond length is 1.86 Å. In the seventeenth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. In the eighteenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-first Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-second Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twenty-fifth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.67 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.68 Å. In the twenty-eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.64 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the twenty-ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four CSm2Fe4 octahedra. Both Fe–Fe bond lengths are 2.65 Å. In the thirtieth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm3CrFe8 cuboctahedra, and faces with four CSm2Fe4 octahedra. The Fe–Fe bond length is 2.69 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are four inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3CrFe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with six FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn23As16 by Materials Project

Mn23As16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with seven MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–As bond distances ranging from 2.43–2.55 Å. In the second Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with seven MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–As bond distances ranging from 2.41–2.45 Å. In the third Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with seven MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–As bond distances ranging from 2.40–2.47 Å. In the fourth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with seven MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–As bond distances ranging from 2.40–2.48 Å. In the fifth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Mn–As bond distances ranging from 2.45–2.60 Å. In the sixth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Mn–As bond distances ranging from 2.44–2.60 Å. In the seventh Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Mn–As bond distances ranging from 2.52–2.69 Å. In the eighth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Mn–As bond distances ranging from 2.53–2.69 Å. In the ninth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three MnAs6 octahedra, edges with two MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mn–As bond distances ranging from 2.46–2.52 Å. In the tenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three MnAs6 octahedra, edges with two MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Mn–As bond distances ranging from 2.47–2.53 Å. In the eleventh Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three MnAs6 octahedra, edges with two MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–As bond distances ranging from 2.48–2.57 Å. In the twelfth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three MnAs6 octahedra, edges with two MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–As bond distances ranging from 2.48–2.56 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with two equivalent MnAs4 tetrahedra, corners with six MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with two MnAs4 tetrahedra, edges with four MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.49–2.62 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with four MnAs4 tetrahedra, corners with six MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, an edgeedge with one MnAs4 tetrahedra, edges with four MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.49–2.57 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–As bond distances ranging from 2.45–2.57 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–As bond distances ranging from 2.45–2.59 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with two MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–As bond distances ranging from 2.43–2.54 Å. In the eighteenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with two MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Mn–As bond distances ranging from 2.40–2.54 Å. In the nineteenth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with four MnAs4 tetrahedra, corners with four MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with six MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.50–2.59 Å. In the twentieth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with five MnAs4 tetrahedra, corners with four MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with six MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.48–2.58 Å. In the twenty-first Mn2+ site, Mn2+ is bonded to four As+2.88- atoms to form distorted MnAs4 tetrahedra that share corners with five MnAs6 octahedra, corners with three MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, an edgeedge with one MnAs6 octahedra, edges with three MnAs5 square pyramids, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Mn–As bond distances ranging from 2.35–2.46 Å. In the twenty-second Mn2+ site, Mn2+ is bonded to four As+2.88- atoms to form distorted MnAs4 tetrahedra that share corners with five MnAs6 octahedra, corners with three MnAs5 square pyramids, corners with two equivalent MnAs4 tetrahedra, a cornercorner with one MnAs5 trigonal bipyramid, an edgeedge with one MnAs6 octahedra, edges with three MnAs5 square pyramids, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Mn–As bond distances ranging from 2.40–2.45 Å. In the twenty-third Mn2+ site, Mn2+ is bonded to four As+2.88- atoms to form distorted MnAs4 tetrahedra that share corners with five MnAs6 octahedra, corners with three MnAs5 square pyramids, corners with two equivalent MnAs4 tetrahedra, a cornercorner with one MnAs5 trigonal bipyramid, an edgeedge with one MnAs6 octahedra, edges with three MnAs5 square pyramids, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Mn–As bond distances ranging from 2.39–2.45 Å. There are sixteen inequivalent As+2.88- sites. In the first As+2.88- site, As+2.88- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Fe4NiO15 by Materials Project

La5Fe4NiO15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.82 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.84 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.84 Å. In the fourth La3+ site, La3+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are four shorter (2.02 Å) and two longer (2.05 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There is four shorter (1.99 Å) and two longer (2.00 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ni–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Fe3+, and one Ni3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Fe3+, and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Ni3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗