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DOE OSTI2020

Materials Data on Li2Bi2P2O9 by Materials Project

Li2Bi2P2O9 crystallizes in the monoclinic P2_1 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 non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.25 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSiBiO4 by Materials Project

LiSiBiO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.02 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the orthorhombic Pna2_1 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 five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.59 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.44 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded to three Li1+, one B3+, and one Bi3+ atom to form distorted corner-sharing OLi3BiB trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6B10O21 by Materials Project

B10Bi6O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent B+2.40+ sites. In the first B+2.40+ site, B+2.40+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the second B+2.40+ site, B+2.40+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B+2.40+ site, B+2.40+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B+2.40+ site, B+2.40+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fifth B+2.40+ site, B+2.40+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.99 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Bi–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one B+2.40+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent B+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B+2.40+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B+2.40+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two B+2.40+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B+2.40+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one B+2.40+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.40+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(B2O5)3 by Materials Project

Bi4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5(BiSe4)3 by Materials Project

Al5(BiSe4)3 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.45 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.43 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. In the sixth Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. All Bi–Se bond lengths are 2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.92 Å) and two longer (2.98 Å) Bi–Se bond lengths. In the third Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Bi–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2YBiO5 by Materials Project

Ca2YBiO5 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 67–84°. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–83°. There are a spread of Ca–O bond distances ranging from 2.29–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–83°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the fourth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 68–85°. There are a spread of Ca–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two BiO6 octahedra, corners with eight CaO5 square pyramids, and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Y–O bond distances ranging from 2.18–2.31 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two BiO6 octahedra, corners with eight CaO5 square pyramids, and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Y–O bond distances ranging from 2.17–2.31 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with four CaO5 square pyramids, corners with two YO4 tetrahedra, and edges with four CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.21–2.57 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with four CaO5 square pyramids, corners with two YO4 tetrahedra, and edges with four CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.21–2.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form distorted OCa2Y2 tetrahedra that share corners with ten OCa2Y2 tetrahedra and corners with four OCa2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form distorted OCa2Y2 tetrahedra that share corners with ten OCa2Y2 tetrahedra and corners with four OCa2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlBiO5 by Materials Project

Ca2AlBiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one CaO4 tetrahedra, corners with four AlO4 tetrahedra, edges with two equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Ca–O bond distances ranging from 2.27–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 tetrahedra that share corners with two equivalent BiO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with four AlO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–89°. There are a spread of Ca–O bond distances ranging from 2.24–2.42 Å. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.97 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two BiO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, corners with two equivalent CaO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two BiO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, corners with two equivalent CaO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Al–O bond distances ranging from 1.78–1.87 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two equivalent CaO4 tetrahedra, corners with two AlO4 tetrahedra, and a faceface with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Bi–O bond distances ranging from 2.20–2.76 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with two AlO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and an edgeedge with one CaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Bi–O bond distances ranging from 2.24–2.77 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one Al3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5(BiS4)3 by Materials Project

Al5(BiS4)3 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.29 Å. In the fourth Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.28 Å. In the fifth Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form edge-sharing AlS4 tetrahedra. All Al–S bond lengths are 2.29 Å. In the sixth Al3+ site, Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.30 Å) Al–S bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.76 Å) and two longer (2.84 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(CO2)3 by Materials Project

Bi(CO2)3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.90 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSiBiO4 by Materials Project

LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.18–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Bi3Se7I by Materials Project

In2Bi3Se7I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of In–Se bond distances ranging from 2.67–3.32 Å. In the second In3+ site, In3+ is bonded to four Se2- and one I1- atom to form a mixture of distorted edge and corner-sharing InSe4I trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.62–2.81 Å. The In–I bond length is 3.44 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.01 Å. Both Bi–I bond lengths are 3.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–3.07 Å. Both Bi–I bond lengths are 3.64 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.43 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one In3+ and three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SeIn2Bi3 square pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. I1- is bonded in a 5-coordinate geometry to one In3+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi3PbS6 by Materials Project

CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.31 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.23 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and four Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Pb2+ and four Bi3+ atoms to form distorted edge-sharing SBi4Pb square pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBi2Te2BrCl4 by Materials Project

AlBi2Te2BrCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one BiTe3Br2Cl octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Te2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.02 Å. There are one shorter (3.36 Å) and one longer (3.39 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.30–3.61 Å. In the second Bi3+ site, Bi3+ is bonded to three Te2-, two Br1-, and one Cl1- atom to form distorted BiTe3Br2Cl octahedra that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent BiTe3Br2Cl octahedra. There are a spread of Bi–Te bond distances ranging from 3.01–3.03 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.23 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.75 Å) and one longer (3.77 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.66–4.18 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.97–4.19 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 Å. In the second Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.65 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiB4(HO3)3 by Materials Project

B4Bi(HO3)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one B4Bi(HO3)3 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.69 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaTi4(BiO6)2 by Materials Project

KNaTi4(BiO6)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of K–O bond distances ranging from 2.72–2.98 Å. Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–3.02 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There is three shorter (1.91 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, two Ti4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, two Ti4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Ti4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two Ti4+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, one Na1+, two Ti4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two Ti4+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, one Na1+, two Ti4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi3PbS6 by Materials Project

CuPbBi3S6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.41 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.38 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.47 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.73–3.34 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and four Bi3+ atoms to form edge-sharing SBi4Pb square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBi2Se2BrCl4 by Materials Project

AlBi2Se2BrCl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.16–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three Se2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–2.83 Å. There are one shorter (3.30 Å) and one longer (3.33 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.19–3.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Se2-, two Br1-, and one Cl1- atom. There are one shorter (2.82 Å) and two longer (2.83 Å) Bi–Se bond lengths. There are one shorter (3.26 Å) and one longer (3.28 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.17 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.66 Å) and one longer (3.67 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.72 Å) and one longer (3.74 Å) Se–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.60 Å. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, and one Br1- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗