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DOE OSTI2020

Materials Data on Li2BiBO4 by Materials Project

Li2BBiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.45 Å. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na4Bi2C4SO16 by Materials Project

Na4C4Bi2SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Na–O bond distances ranging from 2.35–2.70 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. All Bi–O bond lengths are 2.38 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one C4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na4Bi2O5 by Materials Project

Na4Bi2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.73 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.16 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three Na1+ and one Bi3+ atom to form ONa3Bi tetrahedra that share a cornercorner with one ONa3Bi tetrahedra, a cornercorner with one ONa2Bi2 trigonal pyramid, and an edgeedge with one ONa3Bi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form distorted ONa2Bi2 trigonal pyramids that share corners with two equivalent ONa3Bi tetrahedra and corners with two equivalent ONa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on LiSi6BiO14 by Materials Project

LiSi6BiO14 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.16 Å) and four longer (2.72 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.59 Å) and four longer (2.61 Å) Li–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, 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. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ and one Bi3+ atom.

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Materials Data on BaBiBS4 by Materials Project

BaBBiS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.50 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) B–S bond length. Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–3.18 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the third S2- site, S2- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SBa3Bi trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Li3Si2BiO7 by Materials Project

Li3Si2BiO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BiO6 octahedra, corners with three equivalent LiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuBiPtS3 by Materials Project

PtCuBiS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are a spread of Pt–S bond distances ranging from 2.35–2.38 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.71–2.88 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pt2+, one Cu1+, and two equivalent Bi3+ atoms to form distorted SCuBi2Pt tetrahedra that share corners with seven SCu2BiPt tetrahedra, corners with three equivalent SCuBiPt2 trigonal pyramids, and an edgeedge with one SCuBiPt2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Pt2+, one Cu1+, and one Bi3+ atom to form distorted SCuBiPt2 trigonal pyramids that share corners with six SCuBi2Pt tetrahedra, corners with two equivalent SCuBiPt2 trigonal pyramids, and edges with two SCu2BiPt tetrahedra. In the third S2- site, S2- is bonded to one Pt2+, two equivalent Cu1+, and one Bi3+ atom to form distorted SCu2BiPt tetrahedra that share corners with seven SCuBi2Pt tetrahedra, corners with three equivalent SCuBiPt2 trigonal pyramids, and an edgeedge with one SCuBiPt2 trigonal pyramid.

36 MATERIALS SCIENCE↗
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Materials Data on K3Bi(AsSe2)6 by Materials Project

K3BiAs6Se12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share faces with two equivalent BiSe6 octahedra. All K–Se bond lengths are 3.37 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.54–3.78 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share faces with two equivalent KSe6 octahedra. There are two shorter (3.00 Å) and four longer (3.01 Å) Bi–Se bond lengths. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Bi3+, and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Bi3+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Bi3+, and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two As3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2BiSbO6 by Materials Project

Mg2BiSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–82°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Bi–O bond distances ranging from 2.29–2.40 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OMg2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2Bi2O5 by Materials Project

Mg2Bi2O5 crystallizes in the orthorhombic Pbam 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 2.02–2.44 Å. Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Bi3+ atoms to form distorted OMg4Bi2 octahedra that share corners with eight equivalent OMg2Bi2 tetrahedra, edges with two equivalent OMg4Bi2 octahedra, edges with two equivalent OMg2Bi2 tetrahedra, and faces with four equivalent OMg2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Bi3+ atoms to form distorted OMg2Bi2 tetrahedra that share corners with four equivalent OMg4Bi2 octahedra, corners with four equivalent OMg2Bi2 tetrahedra, corners with eight equivalent OMg2Bi2 trigonal pyramids, and an edgeedge with one OMg4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–71°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Bi3+ atoms to form distorted OMg2Bi2 trigonal pyramids that share corners with eight equivalent OMg2Bi2 tetrahedra, corners with two equivalent OMg2Bi2 trigonal pyramids, an edgeedge with one OMg2Bi2 trigonal pyramid, and faces with two equivalent OMg4Bi2 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Bi2O5 by Materials Project

Ca2Bi2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Bi3+ atoms to form distorted OCa4Bi2 octahedra that share corners with four equivalent OCa3Bi2 trigonal bipyramids, edges with two equivalent OCa4Bi2 octahedra, and faces with four equivalent OCa3Bi2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Bi3+ atoms to form distorted OCa3Bi2 trigonal bipyramids that share corners with two equivalent OCa4Bi2 octahedra, corners with six equivalent OCa3Bi2 trigonal bipyramids, an edgeedge with one OCa3Bi2 trigonal bipyramid, and faces with two equivalent OCa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2BiSbO6 by Materials Project

Zn2BiSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–79°. There are a spread of Zn–O bond distances ranging from 2.00–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–81°. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 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 48–55°. There are a spread of Bi–O bond distances ranging from 2.31–2.38 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 1.97–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Bi3+, 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 in a 4-coordinate geometry to two Zn2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2BiSbO6 by Materials Project

Ca2BiSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.88 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Bi–O bond distances ranging from 2.25–2.40 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 BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sb–O bond distances ranging from 2.00–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted OCa2Sb2 tetrahedra that share corners with two equivalent OCa2Sb2 tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two equivalent OCa2Sb2 tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2TaBiO6 by Materials Project

Mg2TaBiO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–84°. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 58–80°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ta–O bond distances ranging from 1.96–2.18 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent TaO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Bi–O bond distances ranging from 2.29–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ta5+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OMg2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Bi3+ atoms to form distorted corner-sharing OMg2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2TaBiO6 by Materials Project

Ca2TaBiO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.89 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ta–O bond distances ranging from 1.98–2.14 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Bi–O bond distances ranging from 2.25–2.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent OCa2Ta2 tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two equivalent OCa2Ta2 tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2BiO6 by Materials Project

TaZn2BiO6 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 BiO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ta–O bond distances ranging from 1.96–2.19 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 TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–82°. 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, corners with four equivalent BiO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 57–79°. There are three shorter (2.02 Å) and one longer (2.14 Å) Zn–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent TaO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 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 Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Bi3+ 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 Bi3+ atoms to form distorted corner-sharing OZn2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2BiWO6 by Materials Project

Mg2WBiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.62 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of W–O bond distances ranging from 1.96–2.09 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one W5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W5+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2BiWO6 by Materials Project

Ca2WBiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.04 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of W–O bond distances ranging from 1.96–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are four shorter (2.37 Å) and two longer (2.39 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W5+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗