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DOE OSTI2020

Materials Data on PdSeO3 by Materials Project

PdSeO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one PdSeO3 sheet oriented in the (0, 0, 1) direction. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.84 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTeO4 by Materials Project

CuTeO4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CuTeO4 sheet oriented in the (-1, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There is two shorter (1.94 Å) and four longer (2.00 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZr4O9 by Materials Project

SmZr4O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. There are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.11–2.23 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Zr+3.75+ atoms. In the third O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

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Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.08 Å) Ag–O bond lengths. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Zn–O bond lengths are 1.98 Å. O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ag3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi4(PO4)6 by Materials Project

CaTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.05 Å) Ti–O bond length. 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 26–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four 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 3-coordinate geometry to one Ca2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CaTiFe(PO4)3 by Materials Project

CaTiFeP3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.42 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.07 Å) Ti–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.07 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

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Materials Data on CaZr4(PO4)6 by Materials Project

CaZr4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. P5+ is bonded to four O2- 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 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaZr4(PO4)6 by Materials Project

BaZr4P6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.16 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFeSn(PO4)3 by Materials Project

CaFeSn(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.48 Å) Ca–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.09 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li2Mo15Se19 by Materials Project

Li2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. All Li–Se bond lengths are 3.12 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.66 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.40+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.40+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.40+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaSn4(PO4)6 by Materials Project

CaSn4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.11 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb4(PO4)6 by Materials Project

NaNb4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.53 Å. There are two inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.09 Å) Nb–O bond lengths. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZr4O9 by Materials Project

DyZr4O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.58 Å. There are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.33 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Zr+3.75+ atoms to form ODyZr3 tetrahedra that share corners with twelve ODyZr3 tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.75+ atoms to form OZr4 tetrahedra that share corners with fourteen ODyZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three Zr+3.75+ atoms to form a mixture of corner and edge-sharing ODyZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Zr+3.75+ atoms.

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Materials Data on Mg(ScGa)2 by Materials Project

Mg(ScGa)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ga atoms. All Mg–Ga bond lengths are 2.82 Å. Sc is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (2.84 Å) and four longer (2.92 Å) Sc–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Sc, and one Ga atom. The Ga–Ga bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2MgGe2 by Materials Project

Gd2MgGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.90 Å. Gd is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.98 Å) and four longer (3.10 Å) Gd–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Gd, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Pr2MgGe2 by Materials Project

MgPr2Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 3.00 Å. Pr is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (3.08 Å) and four longer (3.19 Å) Pr–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Ge atom. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgGe2 by Materials Project

Er2MgGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.86 Å. Er is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.93 Å) and four longer (3.06 Å) Er–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Er, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2MgGe2 by Materials Project

MgHo2Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.87 Å. Ho is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.95 Å) and four longer (3.08 Å) Ho–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Ho, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

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