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Materials Data on La2MgGeO6 by Materials Project

La2MgGeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Mg–O bond lengths are 2.07 Å. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ge–O bond lengths are 1.92 Å. O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ge4+ atom.

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Materials Data on Sr2CoWO6 by Materials Project

Sr2CoWO6 crystallizes in the tetragonal I4/m 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 2.62–3.12 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All W–O bond lengths are 1.95 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (2.07 Å) and two longer (2.18 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one W6+, and one Co2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OSr4CoW octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2CoMoO6 by Materials Project

Sr2CoMoO6 crystallizes in the tetragonal I4/m 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 2.62–3.11 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Mo–O bond lengths are 1.95 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (2.06 Å) and two longer (2.17 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na4FeO4 by Materials Project

Na4FeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.37 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent NaO5 trigonal bipyramids and an edgeedge with one NaO5 trigonal bipyramid. All Fe–O bond lengths are 1.83 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the second O site, O is bonded to five Na and one Fe atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–21°. In the third O site, O is bonded to five Na and one Fe atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–21°. In the fourth O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom.

36 MATERIALS SCIENCE↗
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Materials Data on LaCoO3 by Materials Project

LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.79 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is two shorter (1.93 Å) and four longer (1.94 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are two shorter (2.00 Å) and four longer (2.02 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2FeWO6 by Materials Project

Sr2FeWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.54–3.07 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Fe–O bond distances ranging from 2.13–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one W6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one W6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2LuRuO6 by Materials Project

Sr2LuRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.91 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Lu–O bond lengths are 2.18 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Ru–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Lu3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Er2Cu2O5 by Materials Project

Er2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Er–O bond distances ranging from 2.22–2.29 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Er–O bond distances ranging from 2.21–2.29 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Cu2+ atom to form distorted OEr3Cu tetrahedra that share corners with six OEr3Cu tetrahedra, corners with six OEr2Cu2 trigonal pyramids, and an edgeedge with one OEr2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Er3+ and one Cu2+ atom to form OEr3Cu tetrahedra that share corners with six OEr3Cu tetrahedra, corners with six OEr2Cu2 trigonal pyramids, and an edgeedge with one OEr2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Er3+ and two Cu2+ atoms to form distorted OEr2Cu2 trigonal pyramids that share corners with six OEr3Cu tetrahedra, corners with two equivalent OEr2Cu2 trigonal pyramids, an edgeedge with one OEr3Cu tetrahedra, and an edgeedge with one OEr2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Er3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Er3+ and two Cu2+ atoms to form OEr2Cu2 trigonal pyramids that share corners with six OEr3Cu tetrahedra, corners with two equivalent OEr2Cu2 trigonal pyramids, an edgeedge with one OEr3Cu tetrahedra, and an edgeedge with one OEr2Cu2 trigonal pyramid.

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Materials Data on Sr2LuIrO6 by Materials Project

Sr2LuIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.58–2.87 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Lu–O bond lengths are 2.17 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Lu3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K3AlH6 by Materials Project

K3AlH6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of K–H bond distances ranging from 2.57–2.59 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.71–3.03 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent KH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There is four shorter (1.78 Å) and two longer (1.79 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three K1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na3NbO4 by Materials Project

Na3NbO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four NbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. There are four shorter (2.38 Å) and two longer (2.48 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Na–O bond distances ranging from 2.32–2.66 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (2.33 Å) and two longer (2.83 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Nb–O bond distances ranging from 1.91–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and three Nb5+ atoms to form distorted ONa3Nb3 octahedra that share a cornercorner with one ONa3Nb3 octahedra and edges with three ONa5Nb octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on NaAsSe2 by Materials Project

NaAsSe2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.18 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.20 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.51 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the fourth Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr4Nb2O9 by Materials Project

Sr4Nb2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Sr–O bond distances ranging from 2.47–2.65 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Sr–O bond distances ranging from 2.48–2.62 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.49 Å) and four longer (2.50 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent SrO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 34°. All Sr–O bond lengths are 2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na4SeO5 by Materials Project

Na4SeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, edges with nine NaO6 octahedra, an edgeedge with one SeO5 square pyramid, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–33°. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, a cornercorner with one SeO5 square pyramid, a cornercorner with one SeO5 trigonal bipyramid, edges with nine NaO6 octahedra, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two equivalent SeO5 square pyramids, edges with ten NaO6 octahedra, and edges with two equivalent SeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, corners with four equivalent SeO5 square pyramids, corners with two equivalent SeO5 trigonal bipyramids, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with nine NaO6 octahedra, edges with two equivalent SeO5 square pyramids, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, a cornercorner with one SeO5 square pyramid, a cornercorner with one SeO5 trigonal bipyramid, edges with eight NaO6 octahedra, an edgeedge with one SeO5 square pyramid, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, edges with nine NaO6 octahedra, and edges with two equivalent SeO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–34°. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two equivalent SeO5 square pyramids, edges with ten NaO6 octahedra, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Na–O bond distances ranging from 2.29–2.85 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, a cornercorner with one SeO5 square pyramid, a cornercorner with one SeO5 trigonal bipyramid, edges with nine NaO6 octahedra, an edgeedge with one SeO5 square pyramid, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with eight NaO6 octahedra and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–72°. There are a spread of Se–O bond distances ranging from 1.74–1.82 Å. In the second Se6+ site, Se6+ is bonded to five O2- atoms to form SeO5 square pyramids that share corners with eight NaO6 octahedra and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–72°. There are a spread of Se–O bond distances ranging from 1.75–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form ONa5Se octahedra that share a cornercorner with one ONa5Se octahedra, a cornercorner with one ONa4Se trigonal bipyramid, an edgeedge with one ONa5Se octahedra, and an edgeedge with one ONa4Se trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to four Na1+ and one Se6+ atom to form distorted ONa4Se trigonal bipyramids that share corners with four ONa4Se trigonal bipyramids and edges with two equivalent ONa5Se octahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form distorted ONa5Se octahedra that share edges with two ONa5Se octahedra and edges with two equivalent ONa4Se trigonal bipyramids. In the eighth O2- site, O2- is bonded to four Na1+ and one Se6+ atom to form distorted ONa4Se trigonal bipyramids that share a cornercorner with one ONa5Se octahedra, corners with four ONa4Se trigonal bipyramids, and an edgeedge with one ONa5Se octahedra. The corner-sharing octahedral tilt angles are 19°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Zn7F26 by Materials Project

Ba6Zn7F26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.30 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Zn–F bond distances ranging from 1.97–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form distorted corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of Zn–F bond distances ranging from 2.03–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are two shorter (2.02 Å) and four longer (2.07 Å) Zn–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2(PO4)3 by Materials Project

Mo2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.92–2.02 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.02–2.09 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 MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ti3O12 by Materials Project

La4Ti3O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two 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 2.42–2.96 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 2.45–2.84 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2W4O13 by Materials Project

Na2W4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of W–O bond distances ranging from 1.79–2.18 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of W–O bond distances ranging from 1.78–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗