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DOE OSTI2020

Materials Data on CrPt by Materials Project

PtCr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six Cr2+ and six equivalent Pt2- atoms to form a mixture of distorted edge, corner, and face-sharing PtCr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å. In the second Pt2- site, Pt2- is bonded to six Cr2+ and ten equivalent Pt2- atoms to form distorted PtCr6Pt10 cuboctahedra that share corners with twelve PtCr6Pt6 cuboctahedra, edges with sixteen PtCr6Pt6 cuboctahedra, and faces with sixteen equivalent PtCr6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.71–5.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na3B5Se9 by Materials Project

Na3B5Se9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.56 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.61 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.58 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.52 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.61 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.50 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.61 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.52 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) B–Se bond lengths. In the third B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the fourth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the fifth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) B–Se bond lengths. In the sixth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the seventh B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the eighth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the ninth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the tenth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Na1+ and two B3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Na1+ and two B3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7(IO6)3 by Materials Project

La7(O6I)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.62 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.63 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.62 Å. In the fourth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.54 Å. In the fifth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the sixth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.98 Å. In the second O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.98 Å. In the third O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.99 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.84 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.80 Å. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.82 Å. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the second I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the third I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3B4W3 by Materials Project

Nb3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Nb–B bond distances ranging from 2.47–2.52 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.44 Å) and two longer (2.50 Å) Nb–B bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.41 Å) and two longer (2.49 Å) W–B bond lengths. In the second W2+ site, W2+ is bonded in a hexagonal planar geometry to six B3- atoms. There are four shorter (2.39 Å) and two longer (2.47 Å) W–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Nb2+, six W2+, and one B3- atom. The B–B bond length is 1.90 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Nb2+, four equivalent W2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Nb2+, four W2+, and one B3- atom. The B–B bond length is 1.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V11FeB8 by Materials Project

V11FeB8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the second V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.27 Å) and two longer (2.28 Å) V–B bond lengths. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to six B3- atoms. All V–B bond lengths are 2.26 Å. In the fourth V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of V–B bond distances ranging from 2.27–2.29 Å. In the fifth V2+ site, V2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.31 Å) and two longer (2.32 Å) V–B bond lengths. In the sixth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.30 Å) and two longer (2.32 Å) V–B bond lengths. Fe2+ is bonded in a distorted square co-planar geometry to four B3- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Fe–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Fe2+, and one B3- atom. The B–B bond length is 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight V2+ and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Fe2+, and one B3- atom. The B–B bond length is 1.80 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight V2+ and one B3- atom. The B–B bond length is 1.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na(SbO3)3 by Materials Project

K2Na(SbO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.89 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.91 Å. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.59 Å) Na–O bond lengths. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the second O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the ninth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3B4Mo3 by Materials Project

Ti3Mo3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ti–B bond distances ranging from 2.43–2.45 Å. In the second Ti2+ site, Ti2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.36 Å) and two longer (2.43 Å) Ti–B bond lengths. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.38 Å) and two longer (2.41 Å) Mo–B bond lengths. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Mo–B bond distances ranging from 2.36–2.41 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti2+, six Mo2+, and one B3- atom. The B–B bond length is 1.84 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Ti2+, four equivalent Mo2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Ti2+, four Mo2+, and one B3- atom. The B–B bond length is 1.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3B4Mo3 by Materials Project

Mo3Cr3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.44 Å. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.32 Å) and two longer (2.37 Å) Mo–B bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.27 Å) and two longer (2.33 Å) Cr–B bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.35 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Mo2+, six Cr2+, and one B3- atom. The B–B bond length is 1.82 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Mo2+, four equivalent Cr2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Mo2+, four Cr2+, and one B3- atom. The B–B bond length is 1.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTlO3 by Materials Project

TlTaO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.90 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.79 Å) and two longer (2.81 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi3Ti2Fe2(PO4)6 by Materials Project

NaLi3Ti2Fe2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.69 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.65–2.71 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.63 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.14 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 six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.87–2.10 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 1.92–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.85–2.13 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 1.92–2.03 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 a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. There are eighteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–41°. There is one shorter (1.53 Å) and three 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 corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventeenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Nb4Si7Ni4 by Materials Project

(Nb2Ni2Si3)2Si crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two Si ribbons oriented in the (0, 0, 1) direction and one Nb2Ni2Si3 framework. In each Si ribbon, Si+1.71- is bonded in a linear geometry to two equivalent Si+1.71- atoms. There are one shorter (2.27 Å) and one longer (2.34 Å) Si–Si bond lengths. In the Nb2Ni2Si3 framework, Nb2+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Nb–Si bond distances ranging from 2.67–2.70 Å. Ni1+ is bonded in a water-like geometry to two equivalent Si+1.71- atoms. Both Ni–Si bond lengths are 2.30 Å. There are three inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted hexagonal planar geometry to four equivalent Nb2+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+1.71- site, Si+1.71- is bonded in a hexagonal planar geometry to two equivalent Nb2+ and four equivalent Ni1+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a hexagonal planar geometry to four equivalent Nb2+ and two equivalent Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TiO5 by Materials Project

Yb2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.41 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.21–2.37 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.39 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.14–2.49 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.59 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.17–2.47 Å. In the seventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent YbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–95°. There are a spread of Yb–O bond distances ranging from 2.13–2.50 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.20–2.69 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Yb–O bond distances ranging from 2.19–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.60 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.00 Å. In the third Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.32 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.85–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent YbO6 octahedra and edges with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–2.51 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with six OYb4 tetrahedra and edges with two equivalent OYb3Ti tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, corners with two OYb2Ti2 trigonal pyramids, and edges with two OYb4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 trigonal pyramids that share corners with two equivalent OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.76 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with two equivalent OYb4 tetrahedra, edges with three OYb3Ti tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with three OYb4 tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and edges with three OYb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with eight OYb4 tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, one Ti4+, and two equivalent O2- atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.49 Å. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 tetrahedra that share corners with four OYb2Ti2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with four OYb4 tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-seventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcPbO3 by Materials Project

TcPbO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Tc–O bond length. In the second Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Tc–O bond length. In the third Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Tc–O bond lengths are 1.99 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Pb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tc4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag7Sb9O25 by Materials Project

Ag7Sb9O25 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are five shorter (2.57 Å) and one longer (2.58 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.58 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–2.61 Å. There are five inequivalent Sb+4.78+ sites. In the first Sb+4.78+ site, Sb+4.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.63 Å) Sb–O bond lengths. In the second Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are five shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the third Sb+4.78+ site, Sb+4.78+ is bonded to seven O2- atoms to form SbO7 pentagonal bipyramids that share corners with two SbO6 octahedra, corners with two equivalent SbO7 pentagonal bipyramids, and edges with two equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.28 Å. In the fourth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO6 octahedra and corners with three equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.00 Å) and three longer (2.02 Å) Sb–O bond lengths. In the fifth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO6 octahedra and corners with three equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.99 Å) and three longer (2.00 Å) Sb–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Sb+4.78+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and three Sb+4.78+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+ and three Sb+4.78+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Sb+4.78+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Sb+4.78+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cs3SbF6 by Materials Project

Cs3SbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.30 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.22 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.22 Å) and two longer (2.23 Å) Sb–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3CrF6 by Materials Project

K3CrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.78 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.94 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.89 Å. Cr3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.96 Å) and two longer (1.97 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3IrF6 by Materials Project

K3IrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.80 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.85 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.77 Å. Ir3+ is bonded in an octahedral geometry to six F1- atoms. All Ir–F bond lengths are 2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ir3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb3AsF6 by Materials Project

Rb3AsF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.04 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.10 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.81–2.96 Å. As3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.08 Å) and four longer (2.10 Å) As–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one As3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one As3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one As3+ atom.

36 MATERIALS SCIENCE↗