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DOE OSTI2020

Materials Data on ErCuS2 by Materials Project

ErCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent ErS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ErS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Er3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SEr3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCuS2 by Materials Project

TmCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four equivalent TmS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent TmS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Tm–S bond distances ranging from 2.63–2.77 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent TmS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent TmS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–60°. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tm3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Tm3+ and three equivalent Cu1+ atoms to form distorted edge-sharing STm3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCuS2 by Materials Project

LuCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with four equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–S bond distances ranging from 2.61–2.75 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent LuS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Lu3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SLu3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl9Ni2 by Materials Project

BaNi2Al9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Al atoms to form face-sharing BaAl12 cuboctahedra. All Ba–Al bond lengths are 3.55 Å. Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.30 Å) and six longer (2.58 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Ni and eight equivalent Al atoms. All Al–Al bond lengths are 2.86 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ni, and eight Al atoms. There are two shorter (2.86 Å) and two longer (2.95 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSeO4 by Materials Project

MgSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are two shorter (2.04 Å) and four longer (2.18 Å) Mg–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.65 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnTe2 by Materials Project

LiMnTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with six equivalent MnTe4 tetrahedra, edges with six equivalent LiTe6 octahedra, and edges with three equivalent MnTe4 tetrahedra. There are three shorter (2.84 Å) and three longer (3.21 Å) Li–Te bond lengths. Mn3+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent LiTe6 octahedra, corners with six equivalent MnTe4 tetrahedra, and edges with three equivalent LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 15–59°. There are one shorter (2.54 Å) and three longer (2.71 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Li1+ and one Mn3+ atom to form distorted TeLi3Mn trigonal pyramids that share corners with six equivalent TeLi3Mn3 octahedra, corners with six equivalent TeLi3Mn trigonal pyramids, and edges with three equivalent TeLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 10–65°. In the second Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form TeLi3Mn3 octahedra that share corners with six equivalent TeLi3Mn trigonal pyramids, edges with six equivalent TeLi3Mn3 octahedra, and edges with three equivalent TeLi3Mn trigonal pyramids.

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DOE OSTI2020

Materials Data on NaMnTe2 by Materials Project

NaMnTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with six equivalent MnTe4 tetrahedra, edges with six equivalent NaTe6 octahedra, and edges with three equivalent MnTe4 tetrahedra. There are three shorter (3.18 Å) and three longer (3.35 Å) Na–Te bond lengths. Mn3+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent NaTe6 octahedra, corners with six equivalent MnTe4 tetrahedra, and edges with three equivalent NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are one shorter (2.53 Å) and three longer (2.73 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one Mn3+ atom. In the second Te2- site, Te2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form distorted edge-sharing TeNa3Mn3 octahedra.

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DOE OSTI2020

Materials Data on EuTmCuS3 by Materials Project

TmEuCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.71 Å) and two longer (2.72 Å) Tm–S bond lengths. Eu2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.93–3.52 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent TmS6 octahedra. There are two shorter (2.33 Å) and two longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+, two equivalent Eu2+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SEu2Tm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Tm3+, three equivalent Eu2+, and one Cu1+ atom.

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DOE OSTI2020

Materials Data on ErIn5Co by Materials Project

ErCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve In atoms to form ErIn12 cuboctahedra that share corners with four equivalent ErIn12 cuboctahedra, faces with four equivalent ErIn12 cuboctahedra, and faces with four equivalent InEr4In8 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.25 Å) Er–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.71 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Er and eight equivalent In atoms to form distorted InEr4In8 cuboctahedra that share corners with four equivalent InEr4In8 cuboctahedra, faces with four equivalent ErIn12 cuboctahedra, and faces with four equivalent InEr4In8 cuboctahedra. All In–In bond lengths are 3.25 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven In atoms. There are one shorter (2.92 Å) and four longer (3.24 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoIn5Rh by Materials Project

HoRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve In atoms to form HoIn12 cuboctahedra that share corners with four equivalent HoIn12 cuboctahedra, faces with four equivalent HoIn12 cuboctahedra, and faces with four equivalent InHo4In8 cuboctahedra. There are eight shorter (3.25 Å) and four longer (3.29 Å) Ho–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.77 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Ho and eight equivalent In atoms to form distorted InHo4In8 cuboctahedra that share corners with four equivalent InHo4In8 cuboctahedra, faces with four equivalent HoIn12 cuboctahedra, and faces with four equivalent InHo4In8 cuboctahedra. All In–In bond lengths are 3.25 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Rh, and two equivalent In atoms.

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Materials Data on AlPO4 by Materials Project

AlPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is two shorter (1.82 Å) and four longer (2.01 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–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 one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one P5+ atom.

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DOE OSTI2020

Materials Data on TlPO4 by Materials Project

TlPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent TlO6 octahedra. There are two shorter (2.17 Å) and four longer (2.36 Å) Tl–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tl3+ and one P5+ atom.

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DOE OSTI2020

Materials Data on Ge3N4 by Materials Project

Ge3N4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms.

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DOE OSTI2020

Materials Data on CsCu2F6 by Materials Project

CsCu2F6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with twelve CuF6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Cs–F bond distances ranging from 3.13–3.21 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (1.96 Å) Cu–F bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (1.97 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPO5 by Materials Project

TaOPO4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.83–2.22 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

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Materials Data on BaAl9Fe2 by Materials Project

BaFe2Al9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Al atoms to form face-sharing BaAl12 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.31 Å) and six longer (2.55 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Fe and eight equivalent Al atoms. All Al–Al bond lengths are 2.85 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Fe, and eight Al atoms. There are two shorter (2.80 Å) and two longer (3.01 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl9Co2 by Materials Project

SrCo2Al9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Al atoms to form face-sharing SrAl12 cuboctahedra. All Sr–Al bond lengths are 3.53 Å. Co is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.28 Å) and six longer (2.55 Å) Co–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Co and eight equivalent Al atoms. All Al–Al bond lengths are 2.82 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sr, two equivalent Co, and eight Al atoms. There are two shorter (2.83 Å) and two longer (2.93 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLi2Ti6O14 by Materials Project

SrLi2Ti6O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and three Ti4+ atoms.

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