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DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.82 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.11 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 1.94–2.57 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.96 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.00 Å. In the eighth 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 1.97–2.77 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.38 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.48 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.04 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.11 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.21 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 corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa3Zr16(PO4)24 by Materials Project

BaCa3Zr16(PO4)24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a distorted hexagonal planar geometry to six O atoms. All Ba–O bond lengths are 2.67 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are one shorter (2.50 Å) and five longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.50 Å) and two longer (2.51 Å) Ca–O bond lengths. There are eight inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.16 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.19 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. 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 corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There is three shorter (1.54 Å) and one longer (1.55 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight 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 bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrP4O13 by Materials Project

LiCrP4O13 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 in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.96 Å) and one longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.94 Å) Li–O bond length. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.95 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.95 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 CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.49–1.65 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 and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe10O11F9 by Materials Project

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.13 Å) and one longer (2.17 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.10–2.13 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.00 Å. There are two shorter (2.06 Å) and one longer (2.12 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.11–2.15 Å. In the fifth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.10–2.17 Å. In the sixth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. Both Fe–F bond lengths are 2.10 Å. In the seventh Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. There are one shorter (2.13 Å) and one longer (2.20 Å) Fe–F bond lengths. In the eighth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.14 Å. In the ninth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is one shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.11–2.17 Å. In the tenth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.11–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventh F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the eighth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the ninth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.27 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.28 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Li–O bond distances ranging from 1.89–2.19 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Li–O bond distances ranging from 1.89–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.00 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. 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 three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbSiO5 by Materials Project

RbNbSiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.48 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.48 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.48 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.48 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.17 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.17 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.17 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.17 Å. In the thirteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.09 Å. In the fourteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.09 Å. In the fifteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.09 Å. In the sixteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.09 Å. There are sixteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the sixteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Al2Fe4O15 by Materials Project

Ca6Fe4Al2O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.96 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. There are fifteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. The O–Ca bond length is 2.66 Å. The O–Fe bond length is 1.98 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. The O–Ca bond length is 2.66 Å. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to four Ca2+ and two Fe3+ atoms to form distorted OCa4Fe2 octahedra that share a cornercorner with one OCa4Fe2 octahedra, corners with four OCa2Fe2 tetrahedra, an edgeedge with one OCa4Fe2 octahedra, and a faceface with one OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. The O–Ca bond length is 2.63 Å. In the seventh O2- site, O2- is bonded to four Ca2+ and two Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with four OCa2AlFe tetrahedra and faces with three OCa4Fe2 octahedra. In the eighth O2- site, O2- is bonded to four Ca2+ and two Fe3+ atoms to form distorted corner-sharing OCa4Fe2 octahedra. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTi6(PO4)9 by Materials Project

LaTi6(PO4)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.53 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 1.92–2.03 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 1.88–2.06 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 1.90–2.05 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 1.84–2.10 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 1.92–1.99 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 1.83–2.10 Å. There are nine inequivalent P5+ sites. In the first 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 26–35°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. 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 29–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 28–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth 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 23–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 24–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth 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 28–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 27–34°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are thirty-six 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 distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted 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 distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, 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 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y20Cu6(Pb3Se14)3 by Materials Project

Y20Cu6(Pb3Se14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with three YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, and edges with five YSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.94 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Y–Se bond distances ranging from 2.79–3.00 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two equivalent YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–Se bond distances ranging from 2.77–3.00 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Y–Se bond distances ranging from 2.83–2.90 Å. In the eighth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two YSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the ninth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with three PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the tenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with two YSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Y–Se bond distances ranging from 2.80–2.94 Å. In the eleventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Y–Se bond distances ranging from 2.79–2.93 Å. In the twelfth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the thirteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the fourteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the fifteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the sixteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the seventeenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the eighteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the nineteenth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Y–Se bond distances ranging from 2.77–3.28 Å. In the twentieth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Y–Se bond distances ranging from 2.76–3.29 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–Se bond distances ranging from 2.42–2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.47–2.51 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.45 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.61 Å. In the six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.38 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 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the sixth 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 1.89–2.33 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.75 Å. In the tenth 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 1.86–2.58 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.00 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–1.99 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.94 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.99 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. 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 corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is one shorter (1.49 Å) and three longer (1.58 Å) P–O bond length. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 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 V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirty-first O2- site, O2- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4TiAl3P4(O5F)4 by Materials Project

Ba4TiAl3P4(O5F)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to seven O and two F atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are one shorter (2.68 Å) and one longer (2.88 Å) Ba–F bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten O and two F atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.47 Å. There are one shorter (2.70 Å) and one longer (2.91 Å) Ba–F bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O and two equivalent F atoms to form AlO4F2 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.90 Å) and two longer (1.94 Å) Al–O bond length. Both Al–F bond lengths are 1.83 Å. In the second Al site, Al is bonded to four O and two equivalent F atoms to form AlO4F2 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.88 Å) and two longer (1.95 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO4F2 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one Ti, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Ti, and one Al atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba, one Ti, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ba, one Al, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Al, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two Ba and one Al atom. In the second F site, F is bonded in a distorted single-bond geometry to two Ba and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanolamellar phase transition in an additively manufactured eutectic high-entropy alloy under high pressures

Much is unknown about how phase transitions link to micro-/nano-structures in high-entropy systems, especially under extreme pressure and temperature conditions. This work studies the evolution of dual-phase nanolamellar eutectic high-entropy alloy phases of AlCoCrFeNi 2.1 generated by laser powder-bed fusion (L-PBF) for pressures up to 42 GPa. We compare quasi-hydrostatic high pressure synchrotron x-ray diffraction studies on L-PBF printed cylindrical samples up to 5.5 GPa (large-volume Paris–Edinburgh cell) to those carried out on an L-PBF printed foil in a diamond anvil cell where the pressure reached 42 GPa. Our results show that the initially alternating face-centered cubic (FCC) and body-centered cubic (BCC) nanolamellar structure of AlCoCrFeNi 2.1 transformed into single-phase FCC nanolamellae under high pressure with BCC–FCC phase transformation completion at 21 ± 3 GPa. Our results indicate a diffusionless BCC–FCC transformation in this additively manufactured far-from-equilibrium microstructure and demonstrate that the FCC phase is stable up to very high pressures. The measured equation of state for the FCC phase of AlCoCrFeNi 2.1 is presented up to 42 GPa and shows excellent agreement between the data obtained in large-volume press and diamond anvil cell experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

β − decay of exotic P and S isotopes with neutron number near 28

β - decay of very neutron-rich isotopes of P and S, studied at the National Superconducting Cyclotron Laboratory (NSCL) using the Beta Counting Station (BCS) consisting of a Double Sided Strip Detector surrounded by clovers detectors for observing delayed γ transitions is reported here. β-decay half-lifes and delayed neutron emission probabilities were extracted for 42,43,44 P and 44,46 S by analyzing spatial and temporal correlations between implants and decay events in the Si detector with further coincidence with γ transitions. Detection of delayed γ rays allowed for the identification of negative parity 1p1h states in 42 S for the first time, also constraining the parent ( 42 P) spin/parity to 2 - or 3 - . For the most exotic isotope studied, 46 S, no strong γ transition was observed unlike lighter even-even S isotopes, thus implying the shift of Gamow Teller (GT) strength distribution to higher energies. In conclusion, comparison of experimental observations to detailed shell-model calculations using the SDPFSDG-MU interaction allowed us to infer the importance and role of First Forbidden (FF) β transitions as the neutron number approaches and then exceeds N = 28.

39 ≤ A ≤ 58↗
DOE OSTI2020

Materials Data on Te7(OF5)6 by Materials Project

Te7(OF5)6 is Protactinium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Te7(OF5)6 cluster. there are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. All Te–F bond lengths are 1.87 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. The O–Te bond length is 1.94 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.86 Å. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti4O8 by Materials Project

Li3Ti4O8 crystallizes in the monoclinic P2 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 distorted LiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with eight LiO6 octahedra, edges with four TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Li–O bond distances ranging from 1.94–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Li–O bond distances ranging from 1.91–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Li–O bond distances ranging from 1.93–2.24 Å. There are four inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ti–O bond distances ranging from 2.05–2.09 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ti–O bond distances ranging from 2.05–2.08 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 2.00–2.12 Å. In the fourth Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.25+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ti+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti9O20 by Materials Project

Ba2Ti9O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight TiO6 octahedra, edges with two equivalent BaO12 cuboctahedra, edges with two TiO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Ba–O bond distances ranging from 2.84–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.17 Å. There are eighteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Ti–O bond distances ranging from 1.80–2.19 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Ti–O bond distances ranging from 1.80–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Ti–O bond distances ranging from 1.84–2.39 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the eleventh 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 1.80–2.39 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.82–2.36 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with four TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–37°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Ti–O bond distances ranging from 1.83–2.07 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ti7(Sb3O14)3 by Materials Project

Ba6Ti7(Sb3O14)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.21 Å. There are five inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–42°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three TiO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ti+3.86+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti+3.86+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Ti+3.86+, and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2B8Ru7 by Materials Project

Sr2Ru7B8 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to one Sr2+ and ten B+2.25- atoms. The Sr–Sr bond length is 3.32 Å. There are a spread of Sr–B bond distances ranging from 3.14–3.38 Å. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six B+2.25- atoms to form RuB6 octahedra that share corners with four RuB6 octahedra, a cornercorner with one RuB4 trigonal pyramid, edges with three RuB6 octahedra, an edgeedge with one RuB4 trigonal pyramid, and faces with four RuB6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ru–B bond distances ranging from 2.14–2.36 Å. In the second Ru2+ site, Ru2+ is bonded to six B+2.25- atoms to form RuB6 octahedra that share corners with four equivalent RuB6 octahedra, corners with two equivalent RuB4 trigonal pyramids, edges with six RuB6 octahedra, and faces with two equivalent RuB6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ru–B bond distances ranging from 2.15–2.26 Å. In the third Ru2+ site, Ru2+ is bonded to four equivalent B+2.25- atoms to form a mixture of distorted corner and edge-sharing RuB4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 38–42°. All Ru–B bond lengths are 2.08 Å. There are three inequivalent B+2.25- sites. In the first B+2.25- site, B+2.25- is bonded in a 7-coordinate geometry to two equivalent Sr2+, four Ru2+, and three B+2.25- atoms. There is two shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the second B+2.25- site, B+2.25- is bonded in a 6-coordinate geometry to three equivalent Sr2+, five Ru2+, and one B+2.25- atom. In the third B+2.25- site, B+2.25- is bonded in a 7-coordinate geometry to two equivalent Sr2+, six Ru2+, and one B+2.25- atom. The B–B bond length is 1.85 Å.

36 MATERIALS SCIENCE↗