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DOE OSTI2020

Materials Data on ZnO2 by Materials Project

ZnO2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with twelve equivalent ZnO6 octahedra and corners with six equivalent OZn3O tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Zn–O bond lengths are 2.14 Å. O is bonded to three equivalent Zn and one O atom to form OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with fifteen equivalent OZn3O tetrahedra. The corner-sharing octahedral tilt angles are 71°. The O–O bond length is 1.50 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CoS2 by Materials Project

CoS2 is Pyrite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co4+ is bonded to six equivalent S2- atoms to form corner-sharing CoS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–S bond distances ranging from 2.28–2.33 Å. S2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one S2- atom. The S–S bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CaLa2SnO6 by Materials Project

CaLa2SnO6 is pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–O bond lengths are 2.31 Å. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.36 Å) and three longer (2.75 Å) La–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sn–O bond lengths are 2.10 Å. O2- is bonded to one Ca2+, two equivalent La3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCaLa2Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2SbMoO6 by Materials Project

MoZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mo–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Zn–O bond distances ranging from 2.04–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Zn–O bond distances ranging from 2.02–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MoO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Sb–O bond distances ranging from 2.11–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mo5+ and two Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra.

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Materials Data on Zn2Co3O8 by Materials Project

Co3Zn2O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is four shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co4+ and one Zn2+ atom. In the third O2- site, O2- is bonded to two Co4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn2SbO6 by Materials Project

TiZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.12 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are four shorter (2.11 Å) and two longer (2.12 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2Ni3O8 by Materials Project

Mg2Ni3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Ni4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ni2 tetrahedra.

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Materials Data on Ca2Co3O8 by Materials Project

Ca2Co3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven CoO6 octahedra, edges with three CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.86–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Co4+ atoms to form a mixture of distorted edge and corner-sharing OCaCo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Co4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Co2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ni3O8 by Materials Project

Ca2Ni3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven NiO6 octahedra, edges with three NiO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ca–O bond distances ranging from 2.25–2.42 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent NiO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.88 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four NiO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.86–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ni2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2SbO6 by Materials Project

TaZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m 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, corners with four equivalent SbO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–O bond distances ranging from 1.96–2.16 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–79°. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 2.23–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra.

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DOE OSTI2020

Materials Data on Zn2SbWO6 by Materials Project

WZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of W–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–79°. There are a spread of Zn–O bond distances ranging from 2.01–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent WO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sb–O bond distances ranging from 2.25–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent W5+ and two Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TaZn2SnO6 by Materials Project

TaZn2SnO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m 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, corners with four equivalent SnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ta–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.13 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sn–O bond distances ranging from 2.15–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Sn3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Sn3+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TaZn2MoO6 by Materials Project

TaMoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m 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, corners with four equivalent MoO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are four shorter (2.15 Å) and two longer (2.18 Å) Mo–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.29 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are three shorter (2.05 Å) and one longer (2.11 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Mo3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Mo3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra.

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DOE OSTI2020

Materials Data on TaZn2WO6 by Materials Project

TaWZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m 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, corners with four equivalent WO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of W–O bond distances ranging from 2.15–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.30 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 67–80°. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent W3+ and two Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra.

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Materials Data on Zn2SbWO6 by Materials Project

WZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 1.98–2.10 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–86°. There are a spread of Zn–O bond distances ranging from 1.99–2.09 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 2.24–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to one W5+, two equivalent Zn2+, and one Sb3+ atom to form distorted corner-sharing OZn2SbW tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2MoWO6 by Materials Project

WMoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of W–O bond distances ranging from 1.98–2.09 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Mo–O bond distances ranging from 2.15–2.21 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–83°. There are a spread of Zn–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W2+, one Mo6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W2+, one Mo6+, and one Zn2+ atom. In the third O2- site, O2- is bonded to one W2+, one Mo6+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2MoW tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SnIrO6 by Materials Project

IrZn2SnO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ir–O bond distances ranging from 2.01–2.07 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sn–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir4+, two equivalent Zn2+, and one Sn4+ atom to form distorted corner-sharing OZn2SnIr tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ir4+, one Zn2+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ir4+, one Zn2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2IrWO6 by Materials Project

WIrZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of W–O bond distances ranging from 1.97–2.09 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ir–O bond distances ranging from 2.05–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one W4+, one Ir4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2IrW tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W4+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W4+, one Ir4+, and one Zn2+ atom.

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