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DOE OSTI2020

Materials Data on RbSbS(O2F)2 by Materials Project

RbSbS(O2F)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to six O2- and five F1- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.53 Å. There are a spread of Rb–F bond distances ranging from 2.92–3.35 Å. Sb3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.20–2.70 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Sb–F bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Sb3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3(PbS)2 by Materials Project

Pd3(PbS)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four equivalent Pb and two equivalent S atoms. There are two shorter (2.89 Å) and two longer (3.14 Å) Pd–Pb bond lengths. Both Pd–S bond lengths are 2.34 Å. Pb is bonded in a 7-coordinate geometry to six equivalent Pd and one S atom. The Pb–S bond length is 3.27 Å. S is bonded in a 3-coordinate geometry to three equivalent Pd and one Pb atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiEr2S2O8F3 by Materials Project

LiEr2S2O8F3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.12 Å) and two longer (2.51 Å) Li–O bond lengths. There are one shorter (1.97 Å) and two longer (2.48 Å) Li–F bond lengths. Er3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.36 Å. There are a spread of Er–F bond distances ranging from 2.25–2.44 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Er3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Er3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSeO3 by Materials Project

SrSeO3 is Potassium chlorate-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.10 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaF7 by Materials Project

SrTaF7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.95 Å. Ta5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.94–2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ta5+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeHOF4 by Materials Project

KHTeOF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.79 Å. There are a spread of K–F bond distances ranging from 2.62–3.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.02–2.10 Å. O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on UTe2PbO8 by Materials Project

UPbTe2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.68 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.08 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.31 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuPO4 by Materials Project

LuPO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.38 Å) Lu–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrGeO3 by Materials Project

SrGeO3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.81 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaReO4 by Materials Project

NaReO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.56 Å) and four longer (2.73 Å) Na–O bond lengths. Re7+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.76 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3CuSiS7 by Materials Project

Pr3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.11 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3CuGeS7 by Materials Project

Sm3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.25 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrDy2O4 by Materials Project

SrDy2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Dy–O bond distances ranging from 2.26–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing OSr2Dy3 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Dy3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiSi4O11 by Materials Project

Na2TiSi4O11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.93 Å) and five longer (2.02 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to four equivalent Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LaTa3O11 by Materials Project

Sr2LaTa3O11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.59 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.88 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.14 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OSr3Ta tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Si2O5 by Materials Project

Na2Si2O5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ge4O9 by Materials Project

Rb2Ge4O9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.44 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.76 Å) and two longer (1.82 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.91 Å) and three longer (1.93 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTaO4 by Materials Project

GdTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.51 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗