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DOE OSTI2020

Materials Data on ThTl3F7 by Materials Project

ThTl3F7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.28–2.55 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.43–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.13 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.14 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Th4+ and two Tl1+ atoms to form distorted FTh2Tl2 tetrahedra that share corners with four FTl6 octahedra, corners with two equivalent FTh2Tl2 tetrahedra, an edgeedge with one FTl6 octahedra, and an edgeedge with one FTh2Tl2 tetrahedra. The corner-sharing octahedra tilt angles range from 12–61°. In the second F1- site, F1- is bonded to six Tl1+ atoms to form FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra, edges with two equivalent FTl6 octahedra, edges with two equivalent FTh2Tl2 tetrahedra, and faces with two equivalent FTl6 octahedra. In the third F1- site, F1- is bonded to six Tl1+ atoms to form distorted FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra and faces with two equivalent FTl6 octahedra. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ and two Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Th4+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTe2F9 by Materials Project

KTe2F9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.18 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.06 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.66 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the second F1- site, F1- is bonded in a distorted water-like geometry to one K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPb3F10 by Materials Project

ZrPb3F10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.58–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.55 Å) and four longer (2.65 Å) Pb–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb3O5 by Materials Project

KSb3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.67 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.27 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn(PO3)4 by Materials Project

Li2Mn(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. 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 a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTeO3 by Materials Project

CuTeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.15 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa7TiGa7O24 by Materials Project

SrLa7TiGa7O24 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.14 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.03 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.05 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.05 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.04 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two GaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.05 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. All Ga–O bond lengths are 2.01 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ga–O bond lengths. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. The O–La bond length is 2.85 Å. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo(PO4)2 by Materials Project

LiMo(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Hg3I8 by Materials Project

Cs2Hg3I8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.41 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.75–3.03 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.94 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms. In the fourth I1- site, I1- is bonded to three equivalent Cs1+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ICs3Hg trigonal pyramids. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2U7O22 by Materials Project

K2U7O22 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.33 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.93–2.27 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 1.84–2.56 Å. In the third U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.91–2.63 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of U–O bond distances ranging from 1.80–2.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(TeO3)2 by Materials Project

ThTe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.31–2.65 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Th4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTa4O11 by Materials Project

SrTa4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.55 Å) and two longer (2.69 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.97–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPb2F8 by Materials Project

Pb2ZrF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.24 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–3.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cu3H32(O8F7)2 by Materials Project

Zr2Cu3H32(O8F7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.11–2.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.71 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.42 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.57 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.67 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.53 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.66 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and two H1+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiU4P3O20 by Materials Project

LiU4P3O20 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.32 Å. In the second U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.78–2.54 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of U–O bond distances ranging from 1.78–2.53 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.30 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–33°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–33°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHo(PO3)4 by Materials Project

LiHoP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnF4 by Materials Project

KMnF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.09 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Mn–F bond distances ranging from 1.85–2.23 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Mn–F bond distances ranging from 1.86–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi3PbO4 by Materials Project

KLi3PbO4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with two equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Li1+, and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗