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DOE OSTI2020

Materials Data on NaBi(PO3)4 by Materials Project

NaBi(PO3)4 crystallizes in the monoclinic P2_1/c 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 2.38–2.74 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.56 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi2(PO4)3 by Materials Project

Li3Bi2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–74°. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.45 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.51 Å) Bi–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Bi3+, and one P5+ atom to form distorted corner-sharing OLi2BiP tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPS4 by Materials Project

BiPS4 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.29 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 2.79–3.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. All P–S bond lengths are 2.06 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Bi3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BiO2)2 by Materials Project

SrBi2O4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two SrBi2O4 sheets oriented in the (1, 0, 0) direction. Sr2+ is bonded to seven O2- atoms to form distorted edge-sharing SrO7 hexagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.87 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.30 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr3Bi tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, and edges with three OSr3Bi tetrahedra. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share corners with nine OSr3Bi tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, edges with three OSr3Bi tetrahedra, and an edgeedge with one OSrBi3 trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share corners with nine OSr3Bi tetrahedra, a cornercorner with one OSrBi3 trigonal pyramid, edges with three OSr3Bi tetrahedra, and edges with two equivalent OSrBi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(BiS2)2 by Materials Project

HgBi2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with two equivalent HgS6 octahedra, and edges with six equivalent BiS7 square pyramids. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.40 Å) and four longer (3.24 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with two equivalent HgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.39 Å) and four longer (3.27 Å) Hg–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three HgS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with three equivalent HgS6 octahedra, edges with four equivalent BiS6 octahedra, and an edgeedge with one BiS7 square pyramid. The corner-sharing octahedra tilt angles range from 8–66°. There are a spread of Bi–S bond distances ranging from 2.65–3.17 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 square pyramids that share corners with four HgS6 octahedra, corners with four equivalent BiS6 octahedra, an edgeedge with one BiS6 octahedra, edges with three equivalent HgS6 octahedra, edges with two equivalent BiS7 square pyramids, and faces with two equivalent BiS7 square pyramids. The corner-sharing octahedra tilt angles range from 9–64°. There are a spread of Bi–S bond distances ranging from 2.62–3.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Hg2+ and four Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to one Hg2+ and three Bi3+ atoms to form distorted SHgBi3 tetrahedra that share corners with three equivalent SHg2Bi3 square pyramids and corners with three equivalent SHgBi3 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Hg2+ and three equivalent Bi3+ atoms to form distorted SHg2Bi3 square pyramids that share corners with two equivalent SHg2Bi3 square pyramids, corners with three equivalent SHgBi3 tetrahedra, and edges with five equivalent SHg2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Te2Br2O9 by Materials Project

Bi4Te2O9Br2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Bi2O2Br sheet oriented in the (0, 0, 1) direction and one Te2O5 sheet oriented in the (0, 0, 1) direction. In the Bi2O2Br sheet, there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.30 Å. In the second Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.36 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.23 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four Bi3+ atoms. In the Te2O5 sheet, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.10 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Bi5AuO11 by Materials Project

Na2AuBi5O11 crystallizes in the tetragonal P4/mbm 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 2.46–2.55 Å. Au5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO6 octahedra, a cornercorner with one BiO5 square pyramid, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.15–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with eight equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.14 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Au5+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu(BiS2)2 by Materials Project

KBi2CuS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with eight BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with six BiS6 octahedra, edges with three equivalent CuS4 trigonal pyramids, and faces with two equivalent KS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–74°. There are a spread of K–S bond distances ranging from 3.26–3.43 Å. Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with two BiS6 octahedra, corners with two equivalent KS7 pentagonal bipyramids, corners with two equivalent CuS4 trigonal pyramids, edges with four BiS6 octahedra, and edges with three equivalent KS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cu–S bond distances ranging from 2.30–2.71 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS6 octahedra, corners with four equivalent KS7 pentagonal bipyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five BiS6 octahedra, edges with three equivalent KS7 pentagonal bipyramids, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–35°. There are a spread of Bi–S bond distances ranging from 2.71–3.13 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS6 octahedra, corners with four equivalent KS7 pentagonal bipyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five BiS6 octahedra, edges with three equivalent KS7 pentagonal bipyramids, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–35°. There are a spread of Bi–S bond distances ranging from 2.69–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one K1+ and four Bi3+ atoms to form SKBi4 square pyramids that share corners with eight SK2CuBi3 octahedra, edges with four SK2CuBi3 octahedra, and edges with two equivalent SKBi4 square pyramids. The corner-sharing octahedra tilt angles range from 0–82°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Cu1+, and two Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent K1+, one Cu1+, and three Bi3+ atoms to form distorted SK2CuBi3 octahedra that share corners with two equivalent SK2CuBi3 octahedra, corners with six equivalent SKBi4 square pyramids, edges with four SK2CuBi3 octahedra, an edgeedge with one SKBi4 square pyramid, and a faceface with one SK2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 65°. In the fourth S2- site, S2- is bonded to two equivalent K1+, one Cu1+, and three Bi3+ atoms to form distorted SK2CuBi3 octahedra that share corners with two equivalent SK2CuBi3 octahedra, corners with two equivalent SKBi4 square pyramids, edges with four SK2CuBi3 octahedra, edges with three equivalent SKBi4 square pyramids, and a faceface with one SK2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBi2S3Cl by Materials Project

AgBi2S3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with six BiS5Cl2 pentagonal bipyramids, edges with four equivalent AgS6 octahedra, and edges with six BiS5Cl2 pentagonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.76–2.85 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- and two equivalent Cl1- atoms to form distorted BiS5Cl2 pentagonal bipyramids that share corners with four equivalent AgS6 octahedra, corners with two equivalent BiS4Cl3 pentagonal bipyramids, edges with four equivalent AgS6 octahedra, edges with five BiS5Cl2 pentagonal bipyramids, and faces with two equivalent BiS5Cl2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Bi–S bond distances ranging from 2.61–2.88 Å. Both Bi–Cl bond lengths are 3.32 Å. In the second Bi3+ site, Bi3+ is bonded to four S2- and three equivalent Cl1- atoms to form distorted BiS4Cl3 pentagonal bipyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS5Cl2 pentagonal bipyramids, edges with two equivalent AgS6 octahedra, and edges with nine BiS5Cl2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Bi–S bond distances ranging from 2.69–2.92 Å. There are two shorter (3.03 Å) and one longer (3.29 Å) Bi–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted edge-sharing SAg2Bi3 square pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi3+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu(BiS2)2 by Materials Project

CsBi2CuS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.77 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–S bond distances ranging from 2.28–2.72 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Bi–S bond distances ranging from 2.67–3.12 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with three equivalent BiS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Bi–S bond distances ranging from 2.67–3.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SCsBi4 square pyramids that share corners with eight SCs2CuBi3 octahedra, edges with four SCs2CuBi3 octahedra, and edges with two equivalent SCsBi4 square pyramids. The corner-sharing octahedra tilt angles range from 2–81°. In the second S2- site, S2- is bonded to two equivalent Cs1+, one Cu1+, and three Bi3+ atoms to form distorted SCs2CuBi3 octahedra that share corners with two equivalent SCs2CuBi3 octahedra, corners with six equivalent SCsBi4 square pyramids, edges with four SCs2CuBi3 octahedra, an edgeedge with one SCsBi4 square pyramid, and a faceface with one SCs2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third S2- site, S2- is bonded to two equivalent Cs1+, one Cu1+, and three Bi3+ atoms to form distorted SCs2CuBi3 octahedra that share corners with two equivalent SCs2CuBi3 octahedra, corners with two equivalent SCsBi4 square pyramids, edges with four SCs2CuBi3 octahedra, edges with three equivalent SCsBi4 square pyramids, and a faceface with one SCs2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Cu1+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi(PO3)4 by Materials Project

KBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.03 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBi2Se3Cl by Materials Project

AgBi2Se3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.83–2.98 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four Se2- and three equivalent Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.07 Å. There are two shorter (3.03 Å) and one longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Se2- and two equivalent Cl1- atoms to form a mixture of distorted edge and face-sharing BiSe5Cl2 pentagonal bipyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.00 Å. Both Bi–Cl bond lengths are 3.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted edge-sharing SeAg2Bi3 square pyramids. Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBi2Se4Br by Materials Project

InBi2Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to four Se2- and two equivalent Br1- atoms to form edge-sharing InSe4Br2 octahedra. There are a spread of In–Se bond distances ranging from 2.66–2.82 Å. Both In–Br bond lengths are 2.96 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted edge-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.76–3.18 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Bi–Br bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2PbS4 by Materials Project

PbBi2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.29 Å. There are two 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 2.77–3.22 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.68–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pb2+ and four Bi3+ atoms to form SBi4Pb2 octahedra that share corners with three equivalent SBi3Pb trigonal pyramids, edges with four equivalent SBi4Pb2 octahedra, and edges with three equivalent SBi3Pb trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with three equivalent SBi4Pb2 octahedra, corners with two equivalent SBi3Pb trigonal pyramids, and edges with three equivalent SBi4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 4–40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCr4BiO14 by Materials Project

RbCr4BiO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.52 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.78 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cr6+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cr6+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cr6+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cr6+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.86 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.66 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiS2 by Materials Project

AgBiS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ag–S bond distances ranging from 2.77–2.96 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ag–S bond distances ranging from 2.77–2.96 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–S bond distances ranging from 2.73–2.89 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–S bond distances ranging from 2.75–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the second S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the third S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.

36 MATERIALS SCIENCE↗