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DOE OSTI2020

Materials Data on BiSe2 by Materials Project

BiSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se+1.50- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.04 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se+1.50- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.60 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+1.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi3+ and one Se+1.50- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbBi2O5F by Materials Project

Bi2NbO5F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. The Nb–F bond length is 2.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. The Bi–F bond length is 2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. The Bi–F bond length is 2.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. F1- is bonded in a 1-coordinate geometry to one Nb5+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2W2O9 by Materials Project

Bi2W2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of W–O bond distances ranging from 1.85–2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.57 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 2.22–2.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTiNbBi2O9 by Materials Project

GdTiNbBi2O9 is Esseneite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.56 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 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 2.22–2.64 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 2.21–2.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+, one Ti4+, and one Nb5+ atom to form distorted corner-sharing OGd2TiNb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nb2Bi3Pb2ClO11 by Materials Project

Bi3Pb2Nb2O11Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.29 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (3.06 Å) Pb–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing BiO12 cuboctahedra. There are eight shorter (2.71 Å) and four longer (2.79 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Cl bond lengths are 3.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Nb5+ and four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONb2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbInBi2O7 by Materials Project

Bi2InNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–52°. There are two shorter (1.99 Å) and four longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.19 Å) and four longer (2.22 Å) In–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form distorted OIn2Bi2 tetrahedra that share corners with six OIn2Bi2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one In3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(BiSe2)2 by Materials Project

MnBi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent BiSe6 octahedra, edges with two equivalent MnSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.69 Å) and four longer (2.76 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent BiSe6 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.59 Å) and four longer (2.81 Å) Mn–Se bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three MnSe6 octahedra, edges with three equivalent MnSe6 octahedra, and edges with four equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–49°. There are a spread of Bi–Se bond distances ranging from 2.85–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–3.59 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeMn2Bi3 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeMn2Bi3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Mn2+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiH14C4S8N5O by Materials Project

C4BiH8(NS2)4NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and four C4BiH8(NS2)4 clusters. In each C4BiH8(NS2)4 cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. Both C–S bond lengths are 1.72 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.72 Å. In the fourth C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.72 Å. Bi3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.81–3.06 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2S3 by Materials Project

Bi2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 2.70–3.08 Å. In the second 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 2.63–3.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Bi3+ atoms to form distorted edge-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Se3 by Materials Project

Bi2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Bi2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.75–3.14 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share corners with two equivalent BiSe5 square pyramids, edges with four equivalent BiSe6 octahedra, and edges with three equivalent BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.18–2.81 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiP4HO12 by Materials Project

BiP4HO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Bi3+ is bonded to seven O2- atoms to form BiO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.53 Å. There are four 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 BiO7 pentagonal bipyramids and corners with two 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 PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. 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 bent 120 degrees geometry to two P5+ atoms. 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 distorted single-bond geometry to 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 single-bond 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 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 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/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.64 Å. There are four 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 BiO7 pentagonal bipyramids and corners with two 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 PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and corners with two 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 PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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 bent 150 degrees geometry to two P5+ atoms. 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 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 Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate 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 single-bond geometry to one Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ 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 AgBiSe2 by Materials Project

AgBiSe2 is Caswellsilverite structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six BiSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.89 Å) and three longer (2.90 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ag–Se bond lengths are 2.89 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six AgSe6 octahedra, edges with six AgSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.98 Å) and three longer (2.99 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Bi–Se bond lengths are 2.98 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3BrO4 by Materials Project

Bi3O4Br crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. There are one shorter (3.38 Å) and one longer (3.47 Å) Bi–Br bond lengths. 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 2.25–2.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. Br1- is bonded in a 8-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3ClO4 by Materials Project

Bi3O4Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. There are one shorter (3.30 Å) and one longer (3.32 Å) Bi–Cl bond lengths. 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 2.25–2.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2CO5 by Materials Project

Bi2O2CO3 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two Bi2O2CO3 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.54 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.48 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(IO3)3 by Materials Project

Bi(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Bi(IO3)3 sheet oriented in the (-1, 0, 2) direction. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗