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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Thermal diode and thermal switch for bi-directional heat transfer in building envelopes

The present disclosure relates to a directional heat transfer using thermal control devices, including a dual phase change thermal diode and an active contact-based thermal switch. The thermal diode includes a positive temperature coefficient switching material and a negative temperature coefficient switching material arranged in series. The thermal switch includes two thermally conducting surfaces which may be moved to contact (i.e., having a distance between them of substantially zero) creating minimal thermal contact resistance. Both thermal control devices may be used to control heat flow into and/or out of a building.

Kishore, Ravi Anant↗
DOE OSTI2025

Bi-metallic anode for amplitude modulated magnetron

An anode structure for a magnetron provides for low eddy currents and efficient water cooling. The anode structure may be made by machining a bimetal blank including an out layer of a first metal and an inner layer of a second metal and formed by explosion bonding. The second metal has a resistivity lower than first metal and a thermal conductivity higher than the first metal. The machining may result in the anode structure with vanes each having a center (tip) portion made of the second metal and the rest made of the first metal. The machined anode structure may be coated with the second metal.

Neubauer, Michael L.↗
DOE OSTI2020

Materials Data on V4Bi23 by Materials Project

V4Bi23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of V–Bi bond distances ranging from 3.05–3.58 Å. In the second V site, V is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of V–Bi bond distances ranging from 3.03–3.63 Å. In the third V site, V is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of V–Bi bond distances ranging from 2.96–3.21 Å. In the fourth V site, V is bonded in a 9-coordinate geometry to ten Bi atoms. There are a spread of V–Bi bond distances ranging from 3.05–3.79 Å. In the fifth V site, V is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of V–Bi bond distances ranging from 3.07–3.50 Å. In the sixth V site, V is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of V–Bi bond distances ranging from 3.02–3.34 Å. In the seventh V site, V is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of V–Bi bond distances ranging from 3.10–3.57 Å. In the eighth V site, V is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of V–Bi bond distances ranging from 3.04–3.65 Å. There are forty-six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.25–3.38 Å. In the second Bi site, Bi is bonded in a 7-coordinate geometry to three V and one Bi atom. The Bi–Bi bond length is 3.70 Å. In the third Bi site, Bi is bonded in a 2-coordinate geometry to two V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.23–3.67 Å. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. There are two shorter (3.25 Å) and one longer (3.55 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three V and one Bi atom. The Bi–Bi bond length is 3.34 Å. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to two V and seven Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.23–3.61 Å. In the seventh Bi site, Bi is bonded in a 3-coordinate geometry to three V atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to one V and eight Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.37–3.59 Å. In the ninth Bi site, Bi is bonded in a distorted single-bond geometry to one V and three Bi atoms. The Bi–Bi bond length is 3.16 Å. In the tenth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.17–3.54 Å. In the eleventh Bi site, Bi is bonded in a distorted L-shaped geometry to two V and two Bi atoms. There are one shorter (3.28 Å) and one longer (3.52 Å) Bi–Bi bond lengths. In the twelfth Bi site, Bi is bonded in a 1-coordinate geometry to one V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.21–3.47 Å. In the thirteenth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.17–3.41 Å. In the fourteenth Bi site, Bi is bonded in a 10-coordinate geometry to three V and seven Bi atoms. The Bi–Bi bond length is 3.53 Å. In the fifteenth Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.34–3.71 Å. In the sixteenth Bi site, Bi is bonded in a distorted linear geometry to two V and two Bi atoms. The Bi–Bi bond length is 3.39 Å. In the seventeenth Bi site, Bi is bonded in a 1-coordinate geometry to one V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.20–3.56 Å. In the eighteenth Bi site, Bi is bonded in a distorted bent 120 degrees geometry to two V and two Bi atoms. There are one shorter (3.34 Å) and one longer (3.58 Å) Bi–Bi bond lengths. In the nineteenth Bi site, Bi is bonded in a distorted bent 120 degrees geometry to two V and three Bi atoms. The Bi–Bi bond length is 3.55 Å. In the twentieth Bi site, Bi is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.35–3.65 Å. In the twenty-first Bi site, Bi is bonded in a 2-coordinate geometry to two V and three Bi atoms. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Bi bond lengths. In the twenty-second Bi site, Bi is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.22–3.58 Å. In the twenty-third Bi site, Bi is bonded in a distorted bent 120 degrees geometry to two V atoms. In the twenty-fourth Bi site, Bi is bonded in a 1-coordinate geometry to one V and two Bi atoms. There are one shorter (3.37 Å) and one longer (3.52 Å) Bi–Bi bond lengths. In the twenty-fifth Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Bi–Bi bond lengths. In the twenty-sixth Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. The Bi–Bi bond length is 3.41 Å. In the twenty-seventh Bi site, Bi is bonded in a distorted single-bond geometry to one V and one Bi atom. The Bi–Bi bond length is 3.58 Å. In the twenty-eighth Bi site, Bi is bonded in a 7-coordinate geometry to seven Bi atoms. There are one shorter (3.34 Å) and one longer (3.57 Å) Bi–Bi bond lengths. In the twenty-ninth Bi site, Bi is bonded in a 2-coordinate geometry to two V and two Bi atoms. The Bi–Bi bond length is 3.64 Å. In the thirtieth Bi site, Bi is bonded in a 2-coordinate geometry to two V and one Bi atom. In the thirty-first Bi site, Bi is bonded in a 2-coordinate geometry to two V and two Bi atoms. The Bi–Bi bond length is 3.44 Å. In the thirty-second Bi site, Bi is bonded in a 11-coordinate geometry to eight Bi atoms. The Bi–Bi bond length is 3.65 Å. In the thirty-third Bi site, Bi is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.27–3.55 Å. In the thirty-fourth Bi site, Bi is bonded in a 10-coordinate geometry to two V and eight Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.16–3.60 Å. In the thirty-fifth Bi site, Bi is bonded in a 1-coordinate geometry to three V and three Bi atoms. There are one shorter (3.16 Å) and one longer (3.29 Å) Bi–Bi bond lengths. In the thirty-sixth Bi site, Bi is bonded in a distorted single-bond geometry to two equivalent V and four Bi atoms. There are one shorter (3.21 Å) and one longer (3.60 Å) Bi–Bi bond lengths. In the thirty-seventh Bi site, Bi is bonded in a 2-coordinate geometry to three V and five Bi atoms. There are one shorter (3.23 Å) and one longer (3.37 Å) Bi–Bi bond lengths. In the thirty-eighth Bi site, Bi is bonded in a 1-coordinate geometry to one V and two Bi atoms. The Bi–Bi bond length is 3.27 Å. In the thirty-ninth Bi site, Bi is bonded in a 3-coordinate geometry to three V and two Bi atoms. The Bi–Bi bond length is 3.31 Å. In the fortieth Bi site, Bi is bonded in a 6-coordinate geometry to six Bi atoms. The Bi–Bi bond length is 3.40 Å. In the forty-first Bi site, Bi is bonded in a 2-coordinate geometry to two V and three Bi atoms. The Bi–Bi bond length is 3.51 Å. In the forty-second Bi site, Bi is bonded in a 6-coordinate geometry to two V and five Bi atoms. There are one shorter (3.26 Å) and one longer (3.28 Å) Bi–Bi bond lengths. In the forty-third Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. The Bi–Bi bond length is 3.25 Å. In the forty-fourth Bi site, Bi is bonded in a 2-coordinate geometry to two V and four Bi atoms. The Bi–Bi bond length is 3.16 Å. In the forty-fifth Bi site, Bi is bonded in a 3-coordinate geometry to three V and five Bi atoms. In the forty-sixth Bi site, Bi is bonded in a 10-coordinate geometry to one V and nine Bi atoms. The Bi–Bi bond length is 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi34Ir3Br37 by Materials Project

Bi34Ir3Br37 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one bismuth molecule and one Ir3Bi33Br37 sheet oriented in the (0, 0, 1) direction. In the Ir3Bi33Br37 sheet, there are three inequivalent Ir sites. In the first Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are five shorter (2.72 Å) and one longer (2.73 Å) Ir–Bi bond lengths. In the second Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.70–2.73 Å. In the third Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.71–2.73 Å. There are thirty-three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Bi bond length is 3.11 Å. The Bi–Br bond length is 3.20 Å. In the second Bi site, Bi is bonded in a distorted single-bond geometry to one Br atom. The Bi–Br bond length is 3.14 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to one Bi atom. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.07 Å. In the fifth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.03 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.10–3.19 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Bi bond length is 3.19 Å. The Bi–Br bond length is 3.31 Å. In the eighth Bi site, Bi is bonded in a distorted single-bond geometry to three Bi and one Br atom. There are two shorter (3.03 Å) and one longer (3.11 Å) Bi–Bi bond lengths. The Bi–Br bond length is 3.28 Å. In the ninth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the tenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.04 Å. In the eleventh Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.94–3.06 Å. In the twelfth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to three Bi and one Br atom. Both Bi–Bi bond lengths are 3.03 Å. The Bi–Br bond length is 3.47 Å. In the thirteenth Bi site, Bi is bonded in a 2-coordinate geometry to one Bi atom. In the fourteenth Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.03 Å. In the fifteenth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.30 Å. In the sixteenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.01 Å. In the seventeenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.97–3.02 Å. In the eighteenth Bi site, Bi is bonded to one Ir and five Br atoms to form distorted BiIrBr5 pentagonal pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with two BiIrBr4 square pyramids, a faceface with one BiIrBr5 pentagonal pyramid, and a faceface with one BiIrBr4 square pyramid. There are a spread of Bi–Br bond distances ranging from 2.96–3.28 Å. In the nineteenth Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 3.06 Å. In the twentieth Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr5 pentagonal pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, and edges with three BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.97–3.09 Å. In the twenty-first Bi site, Bi is bonded to one Ir and five Br atoms to form distorted BiIrBr5 pentagonal pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with three BiIrBr4 square pyramids, and a faceface with one BiIrBr5 pentagonal pyramid. There are a spread of Bi–Br bond distances ranging from 3.05–3.40 Å. In the twenty-second Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr5 pentagonal pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, and edges with three BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.98–3.11 Å. In the twenty-third Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.98–3.05 Å. In the twenty-fourth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are two shorter (2.99 Å) and two longer (3.01 Å) Bi–Br bond lengths. In the twenty-fifth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the twenty-sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.02 Å. In the twenty-seventh Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. In the twenty-eighth Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with two BiIrBr5 pentagonal pyramids, and edges with two BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.10 Å. In the twenty-ninth Bi site, Bi is bonded to one Ir and four Br atoms to form distorted BiIrBr4 square pyramids that share a cornercorner with one BiIrBr4 square pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, edges with two BiIrBr4 square pyramids, and a faceface with one BiIrBr5 pentagonal pyramid. There are a spread of Bi–Br bond distances ranging from 2.97–3.15 Å. In the thirtieth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the thirty-first Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 2.91 Å. In the thirty-second Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.09 Å. In the thirty-third Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 3.21 Å. There are thirty-seven inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Bi atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to two Bi atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifth Br site, Br is bonded in a distorted single-bond geometry to two Bi atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventh Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the ninth Br site, Br is bonded in a distorted L-shaped geometry to three Bi atoms. In the tenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eleventh Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fourteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifteenth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the sixteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventeenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the nineteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twentieth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-second Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the twenty-third Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-seventh Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the twenty-eighth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-ninth Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirtieth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-second Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-third Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-sixth Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-seventh Br site, Br is bonded in a distorted trigonal planar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi26Mo10O69 by Materials Project

Bi26Mo10O69 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo site, Mo is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.11 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fourth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the fifth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the sixth Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the seventh Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the ninth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the tenth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. There are twenty-six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.63 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.68 Å. In the third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.65 Å. In the fourth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.67 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.84 Å. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.78 Å. In the seventh Bi site, Bi is bonded to six O atoms to form distorted BiO6 pentagonal pyramids that share corners with three MoO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.72 Å. In the eighth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.72 Å. In the ninth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. In the tenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.75 Å. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.71 Å. In the thirteenth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.43 Å. In the fourteenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.68 Å. In the fifteenth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.40 Å. In the sixteenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.62 Å. In the seventeenth Bi site, Bi is bonded in a 4-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the eighteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.68 Å. In the nineteenth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.57 Å. In the twentieth Bi site, Bi is bonded in a 6-coordinate geometry to three O atoms. There are two shorter (2.19 Å) and one longer (2.22 Å) Bi–O bond lengths. In the twenty-first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.52 Å. In the twenty-second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.61 Å. In the twenty-third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.54 Å. In the twenty-fourth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.60 Å. In the twenty-fifth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.70 Å. In the twenty-sixth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.81 Å. There are sixty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Mo and three Bi atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo and one Bi atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to three Bi atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Mo and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-ninth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the thirty-third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Mo and two Bi atoms. In the forty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mo and two Bi atoms. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the forty-sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-ninth O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the fiftieth O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the fifty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the fifty-second O site, O is bonded in a water-like geometry to one Mo and one Bi atom. In the fifty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the fifty-fourth O site, O is bonded in a distorted water-like geometry to one Mo and one Bi atom. In the fifty-fifth O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the fifty-sixth O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the fifty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the fifty-eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the sixtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the sixty-second O site, O is bonded in a distorted bent 150 degrees geometr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi25O38 by Materials Project

Bi25O38 is Antimony trioxide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Bi+3.04+ sites. In the first Bi+3.04+ site, Bi+3.04+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.36 Å. In the second Bi+3.04+ site, Bi+3.04+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.51 Å. In the third Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the fourth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.71 Å. In the fifth Bi+3.04+ site, Bi+3.04+ 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 2.11–2.47 Å. In the sixth Bi+3.04+ site, Bi+3.04+ 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 2.10–2.54 Å. In the seventh Bi+3.04+ site, Bi+3.04+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.84 Å. In the eighth Bi+3.04+ site, Bi+3.04+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.89 Å. In the ninth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the tenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.79 Å. In the eleventh Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.58 Å. In the twelfth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.58 Å. In the thirteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the fourteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.14–2.68 Å. In the fifteenth Bi+3.04+ site, Bi+3.04+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Bi–O bond lengths. In the sixteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the seventeenth Bi+3.04+ site, Bi+3.04+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.46 Å. In the eighteenth Bi+3.04+ site, Bi+3.04+ 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 2.11–2.42 Å. In the nineteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.67 Å. In the twentieth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.74 Å. In the twenty-first Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.71 Å. In the twenty-second Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the twenty-third Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.77 Å. In the twenty-fourth Bi+3.04+ site, Bi+3.04+ 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 2.11–2.40 Å. In the twenty-fifth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.75 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi+3.04+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.04+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-third O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.04+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi32P10Pb3O76 by Materials Project

Pb3Bi32P10O76 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.87 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.67 Å) Pb–O bond lengths. There are seventeen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.45 Å. In the second Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.61 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.41 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.77 Å. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.70 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.79 Å. In the eighth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.55 Å. In the ninth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.80 Å. In the tenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.70 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.64 Å. In the twelfth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. In the thirteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the fourteenth Bi site, Bi is bonded to six O atoms to form distorted BiO6 pentagonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.57 Å. In the fifteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.58 Å. In the sixteenth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the seventeenth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.83 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BiO5 square pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Pb and two Bi atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Pb and three Bi atoms. In the third O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb tetrahedra that share corners with three OBi3Pb tetrahedra and an edgeedge with one OBi2Pb2 tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to two Bi and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Pb and three Bi atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Bi and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted tetrahedral geometry to four Bi atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-third O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb tetrahedra that share corners with three OBi2Pb2 tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, edges with two OBi2Pb2 tetrahedra, and an edgeedge with one OBi3Pb trigonal pyramid. In the twenty-fourth O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb trigonal pyramids that share corners with three OBi3Pb tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, and edges with three OBi2Pb2 tetrahedra. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-seventh O site, O is bonded to two Pb and two Bi atoms to form a mixture of distorted corner and edge-sharing OBi2Pb2 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Pb and three Bi atoms. In the thirtieth O site, O is bonded to two Pb and two Bi atoms to form OBi2Pb2 tetrahedra that share corners with four OBi3Pb tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, edges with three OBi2Pb2 tetrahedra, and an edgeedge with one OBi3Pb trigonal pyramid. In the thirty-first O site, O is bonded in a 4-coordinate geometry to one Pb and three Bi atoms. In the thirty-second O site, O is bonded in a single-bond geometry to two Bi and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to four Bi atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one Bi and one P atom. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba16Bi16O45 by Materials Project

Ba16Bi16O45 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.32 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.05–3.38 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.10–3.26 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.23 Å. There are sixteen inequivalent Bi+3.62+ sites. In the first Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the second Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.18–2.28 Å. In the third Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. In the fourth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the fifth Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. In the sixth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.19–2.28 Å. In the seventh Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.25 Å) and one longer (2.26 Å) Bi–O bond lengths. In the eighth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. In the ninth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the tenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.19–2.27 Å. In the eleventh Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the twelfth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.19–2.24 Å. In the thirteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Bi–O bond distances ranging from 2.20–2.27 Å. In the fourteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. In the fifteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–O bond distances ranging from 2.20–2.26 Å. In the sixteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the nineteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-first O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-third O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the thirtieth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirty-first O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the thirty-third O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the thirty-fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the thirty-sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-seventh O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.31 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the third Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.31 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 Å. In the fifth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Bi–O bond distances ranging from 2.16–2.34 Å. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the seventh Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Bi–O bond distances ranging from 2.14–2.28 Å. In the eighth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Bi–O bond distances ranging from 2.14–2.25 Å. In the ninth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.16–2.24 Å. In the tenth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Bi–O bond distances ranging from 2.17–2.29 Å. In the eleventh Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Bi–O bond distances ranging from 2.29–2.35 Å. In the twelfth Bi site, Bi is bonded to six O atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Bi–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Bi site, Bi is bonded to six O atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Bi–O bond distances ranging from 2.27–2.61 Å. In the fourteenth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Bi–O bond distances ranging from 2.12–2.33 Å. In the fifteenth Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.27 Å. In the sixteenth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.72 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a water-like geometry to two Bi atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to three Bi atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to four Bi atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Cd2Bi9)2 by Materials Project

Ca21(Cd2Bi9)2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Ca–Cd bond lengths are 3.50 Å. There are a spread of Ca–Bi bond distances ranging from 3.43–3.70 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.44 Å) and one longer (3.75 Å) Ca–Cd bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.24–3.64 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Ca–Cd bond length is 3.46 Å. There are a spread of Ca–Bi bond distances ranging from 3.23–3.47 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Ca–Cd bond length is 3.89 Å. There are a spread of Ca–Bi bond distances ranging from 3.12–3.43 Å. In the fifth Ca site, Ca is bonded in a 2-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.17–3.83 Å. In the sixth Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ca–Bi bond distances ranging from 3.30–3.54 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Ca–Cd bond length is 3.94 Å. There are a spread of Ca–Bi bond distances ranging from 3.17–3.52 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.19–3.81 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to two Cd and four Bi atoms. There are one shorter (3.39 Å) and one longer (3.41 Å) Ca–Cd bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.13–3.52 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.88 Å. In the eleventh Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ca–Bi bond distances ranging from 3.18–3.46 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Cd and six Bi atoms. Both Ca–Cd bond lengths are 3.80 Å. There are a spread of Ca–Bi bond distances ranging from 3.37–3.63 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to two equivalent Ca, one Cd, and four Bi atoms. The Cd–Cd bond length is 2.92 Å. There are a spread of Cd–Bi bond distances ranging from 3.02–3.14 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to two equivalent Ca, one Cd, and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.97–3.01 Å. In the third Cd site, Cd is bonded in a 11-coordinate geometry to seven Ca and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.98–3.10 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and one Bi atom. The Bi–Bi bond length is 3.44 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to seven Ca and one Bi atom. The Bi–Bi bond length is 3.08 Å. In the third Bi site, Bi is bonded in a 7-coordinate geometry to eight Ca atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to six Ca, one Cd, and one Bi atom. The Bi–Bi bond length is 3.42 Å. In the fifth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca and two Bi atoms. The Bi–Bi bond length is 3.14 Å. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to six Ca and three Cd atoms. In the seventh Bi site, Bi is bonded in a 2-coordinate geometry to eight Ca and two Bi atoms. The Bi–Bi bond length is 3.10 Å. In the eighth Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Cd atoms. In the ninth Bi site, Bi is bonded in a 8-coordinate geometry to seven Ca and one Cd atom. In the tenth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the eleventh Bi site, Bi is bonded in a 7-coordinate geometry to five Ca, one Cd, and one Bi atom. The Bi–Bi bond length is 3.04 Å. In the twelfth Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and one Cd atom. In the thirteenth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the fourteenth Bi site, Bi is bonded in a 10-coordinate geometry to seven Ca and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(Cd4Bi7)2 by Materials Project

Ba11(Cd4Bi7)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.20 Å. In the second Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ba–Bi bond distances ranging from 3.50–3.78 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.92 Å. There are a spread of Ba–Bi bond distances ranging from 3.51–4.03 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.70–3.82 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.92 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.04 Å. There are a spread of Ba–Bi bond distances ranging from 3.69–3.87 Å. In the sixth Ba site, Ba is bonded to four Cd and six Bi atoms to form distorted BaCd4Bi6 octahedra that share corners with four BaBi6 octahedra, a cornercorner with one CdBa2Bi4 tetrahedra, and faces with four BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are one shorter (4.11 Å) and three longer (4.14 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.62–3.70 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.20 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are two shorter (3.71 Å) and two longer (3.81 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.63–3.93 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.94 Å. There are a spread of Ba–Bi bond distances ranging from 3.51–4.02 Å. In the tenth Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, a cornercorner with one CdBa2Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ba–Bi bond distances ranging from 3.51–3.79 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.07 Å. There are a spread of Ba–Bi bond distances ranging from 3.72–3.85 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.19 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.92–3.17 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.17 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.04–3.10 Å. In the fifth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.18 Å. In the sixth Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.15 Å. In the seventh Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.15 Å. In the eighth Cd site, Cd is bonded to two equivalent Ba and four Bi atoms to form distorted CdBa2Bi4 tetrahedra that share corners with two BaCd4Bi6 octahedra and edges with two equivalent CdBa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Cd–Bi bond distances ranging from 3.05–3.10 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. The Bi–Bi bond length is 3.36 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.09 Å. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the thirteenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the fourteenth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(Cd4Bi7)2 by Materials Project

Ba11(Cd4Bi7)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.17 Å. In the second Ba site, Ba is bonded to two equivalent Cd and six Bi atoms to form distorted BaCd2Bi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra and faces with three BaCd2Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (4.06 Å) and one longer (4.10 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.50–3.78 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.93 Å. There are a spread of Ba–Bi bond distances ranging from 3.52–4.02 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to five Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.71–4.20 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.89 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.05 Å. There are a spread of Ba–Bi bond distances ranging from 3.68–3.86 Å. In the sixth Ba site, Ba is bonded to four Cd and six Bi atoms to form a mixture of distorted face and corner-sharing BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ba–Cd bond distances ranging from 4.10–4.13 Å. There are a spread of Ba–Bi bond distances ranging from 3.61–3.70 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.55–4.17 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.71–3.84 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.89 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.93 Å. There are a spread of Ba–Bi bond distances ranging from 3.52–4.04 Å. In the tenth Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ba–Bi bond distances ranging from 3.49–3.77 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.06 Å. There are a spread of Ba–Bi bond distances ranging from 3.71–3.87 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.17 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.15 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.19 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.10 Å. In the fifth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.17 Å. In the sixth Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.16 Å. In the seventh Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.03–3.16 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.11 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. The Bi–Bi bond length is 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Bi–Bi bond lengths. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the thirteenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the fourteenth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi26Mo10O69 by Materials Project

Bi26Mo10O69 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–1.98 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fifth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.61 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.73 Å. In the third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. In the fourth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.37 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.56 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.65 Å. In the eighth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.43 Å. In the ninth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.74 Å. In the tenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.64 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.74 Å. In the twelfth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.66 Å. In the thirteenth Bi site, Bi is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Bi–O bond lengths. In the fourteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Bi atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Mo and two Bi atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the thirtieth O site, O is bonded in a linear geometry to one Mo and one Bi atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to one Mo and two Bi atoms. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-fifth O site, O is bonded in a linear geometry to two equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba25(Bi5O18)3 by Materials Project

Ba25(Bi5O18)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.45 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.24 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.29 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 3.02–3.24 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.42 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.09 Å. In the eleventh Ba site, Ba is bonded in a distorted pentagonal planar geometry to five O atoms. There are three shorter (2.52 Å) and two longer (2.67 Å) Ba–O bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 Å. In the fourteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.56 Å) and one longer (2.60 Å) Ba–O bond lengths. In the fifteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. In the sixteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.27 Å. In the seventeenth Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.61 Å) and two longer (2.87 Å) Ba–O bond lengths. In the eighteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.74 Å. In the nineteenth Ba site, Ba is bonded to five O atoms to form BaO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–O bond distances ranging from 2.44–2.59 Å. In the twentieth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the twenty-first Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the twenty-second Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.52–2.60 Å. In the twenty-third Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.80 Å. In the twenty-fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. In the twenty-fifth Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.48–2.67 Å. There are fifteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.18–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–O bond distances ranging from 2.21–2.28 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Bi–O bond distances ranging from 2.25–2.34 Å. In the fourth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. In the fifth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–O bond distances ranging from 2.17–2.21 Å. In the sixth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the seventh Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Bi–O bond distances ranging from 2.13–2.35 Å. In the tenth Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.15 Å. In the fourteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.01–2.16 Å. In the fifteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ba and two Bi atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the eighth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Bi atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventeenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Ba and two Bi atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to three Ba and two Bi atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-first O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to five Ba and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-fifth O site, O is bonded in a see-saw-like geometry to two Ba and two Bi atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to four Ba and one Bi atom. In the twenty-seventh O site, O is bonded in a 6-coordinate g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3(Bi2Br3)7 by Materials Project

(AgBi4Br7)3(Bi)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four bismuth molecules and one AgBi4Br7 framework. In the AgBi4Br7 framework, there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, an edgeedge with one AgBr6 octahedra, and edges with three BiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ag–Br bond distances ranging from 2.68–3.18 Å. In the second Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, edges with two AgBr6 octahedra, and edges with two BiBr6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ag–Br bond distances ranging from 2.67–3.33 Å. In the third Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, an edgeedge with one AgBr6 octahedra, and edges with three BiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ag–Br bond distances ranging from 2.74–3.12 Å. There are fifteen inequivalent Bi+1.29+ sites. In the first Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (3.55 Å) and one longer (3.59 Å) Bi–Br bond lengths. In the second Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, edges with two AgBr6 octahedra, and edges with two BiBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Bi–Br bond distances ranging from 2.78–3.01 Å. In the third Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.43–3.57 Å. In the fourth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (3.32 Å) and one longer (3.52 Å) Bi–Br bond lengths. In the fifth Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, an edgeedge with one BiBr6 octahedra, and edges with three AgBr6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Bi–Br bond distances ranging from 2.81–3.05 Å. In the sixth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.33–3.53 Å. In the seventh Bi+1.29+ site, Bi+1.29+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.88 Å) and two longer (2.91 Å) Bi–Br bond lengths. In the eighth Bi+1.29+ site, Bi+1.29+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (3.02 Å) and one longer (3.35 Å) Bi–Br bond lengths. In the ninth Bi+1.29+ site, Bi+1.29+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.31 Å. In the tenth Bi+1.29+ site, Bi+1.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Bi–Br bond lengths. In the eleventh Bi+1.29+ site, Bi+1.29+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.04 Å) and one longer (3.40 Å) Bi–Br bond lengths. In the twelfth Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, an edgeedge with one BiBr6 octahedra, and edges with three AgBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–Br bond distances ranging from 2.76–3.16 Å. In the thirteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 1-coordinate geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.25–3.57 Å. In the fourteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.89–3.26 Å. In the fifteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.43 Å) and two longer (3.50 Å) Bi–Br bond lengths. There are twenty-six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.29+ atoms. In the second Br1- site, Br1- is bonded in a 10-coordinate geometry to two equivalent Bi+1.29+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ag1+ and two Bi+1.29+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Bi+1.29+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.29+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Bi+1.29+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Bi+1.29+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the eleventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Ag1+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Bi+1.29+ atom. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.29+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+1.29+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ag1+ and one Bi+1.29+ atom. In the sixteenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Ag1+ and one Bi+1.29+ atom. In the seventeenth Br1- site, Br1- is bonded in an L-shaped geometry to one Ag1+ and one Bi+1.29+ atom. In the eighteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ag1+ and one Bi+1.29+ atom. In the nineteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to four Bi+1.29+ atoms. In the twentieth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Bi+1.29+ atom. In the twenty-first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Bi+1.29+ atoms. In the twenty-second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+1.29+ atoms. In the twenty-third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Bi+1.29+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ag1+ and two Bi+1.29+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Bi+1.29+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ag1+ and two Bi+1.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21(Cd2Bi9)2 by Materials Project

Sr21(Cd2Bi9)2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 3.61 Å. There are a spread of Sr–Bi bond distances ranging from 3.34–3.68 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.46–3.86 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 3.98 Å. There are a spread of Sr–Bi bond distances ranging from 3.36–4.02 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.58 Å) and one longer (3.65 Å) Sr–Cd bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.31–4.00 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 4.01 Å. There are a spread of Sr–Bi bond distances ranging from 3.29–3.61 Å. In the sixth Sr site, Sr is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.33–3.66 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.29–4.03 Å. In the eighth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sr–Bi bond distances ranging from 3.35–3.63 Å. In the ninth Sr site, Sr is bonded in a 5-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.61 Å) and one longer (3.86 Å) Sr–Cd bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.37–3.73 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.35–4.10 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Sr–Cd bond lengths are 3.88 Å. There are a spread of Sr–Bi bond distances ranging from 3.54–3.89 Å. In the twelfth Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Sr–Cd bond lengths are 3.59 Å. There are a spread of Sr–Bi bond distances ranging from 3.61–3.89 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to six Sr and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.01–3.17 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Sr, one Cd, and four Bi atoms. The Cd–Cd bond length is 2.98 Å. There are a spread of Cd–Bi bond distances ranging from 3.00–3.05 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Sr, one Cd, and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.13 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Sr and two equivalent Cd atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Sr, one Cd, and one Bi atom. The Bi–Bi bond length is 3.10 Å. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. In the eighth Bi site, Bi is bonded in a 2-coordinate geometry to seven Sr and one Bi atom. The Bi–Bi bond length is 3.10 Å. In the ninth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr and two Cd atoms. In the tenth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Bi atom. The Bi–Bi bond length is 3.18 Å. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Sr and three Cd atoms. In the twelfth Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the thirteenth Bi site, Bi is bonded in a 8-coordinate geometry to seven Sr and one Cd atom. In the fourteenth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Bi atom. The Bi–Bi bond length is 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7(In2Bi3)2 by Materials Project

Cs7(In2Bi3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Cs sites. In the first Cs site, Cs is bonded in a 3-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.80–4.26 Å. There are a spread of Cs–Bi bond distances ranging from 3.94–4.38 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.31 Å. In the third Cs site, Cs is bonded in a 3-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.15 Å. There are a spread of Cs–Bi bond distances ranging from 3.90–4.64 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.13 Å. There are a spread of Cs–Bi bond distances ranging from 4.03–4.37 Å. In the fifth Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.87–4.27 Å. In the sixth Cs site, Cs is bonded in a 7-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 3.84 Å. There are a spread of Cs–Bi bond distances ranging from 3.87–4.17 Å. In the seventh Cs site, Cs is bonded in a 4-coordinate geometry to five Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.85–4.45 Å. In the eighth Cs site, Cs is bonded in a 6-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.92–4.37 Å. There are a spread of Cs–Bi bond distances ranging from 3.95–4.25 Å. In the ninth Cs site, Cs is bonded in a 2-coordinate geometry to two In and six Bi atoms. There are one shorter (3.93 Å) and one longer (4.16 Å) Cs–In bond lengths. There are a spread of Cs–Bi bond distances ranging from 3.86–4.42 Å. In the tenth Cs site, Cs is bonded in a 9-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.93–4.13 Å. There are a spread of Cs–Bi bond distances ranging from 3.93–4.20 Å. In the eleventh Cs site, Cs is bonded in a 7-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 4.21 Å. There are a spread of Cs–Bi bond distances ranging from 4.05–4.30 Å. In the twelfth Cs site, Cs is bonded in a 5-coordinate geometry to one In and four Bi atoms. The Cs–In bond length is 4.10 Å. There are a spread of Cs–Bi bond distances ranging from 4.02–4.24 Å. In the thirteenth Cs site, Cs is bonded in a 4-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 3.88 Å. There are a spread of Cs–Bi bond distances ranging from 3.92–4.56 Å. In the fourteenth Cs site, Cs is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.12 Å. There are a spread of Cs–Bi bond distances ranging from 3.91–4.37 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.98–3.10 Å. In the second In site, In is bonded in a 4-coordinate geometry to three Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.05–3.10 Å. In the third In site, In is bonded in a 3-coordinate geometry to three Cs, one In, and three Bi atoms. The In–In bond length is 3.03 Å. There are a spread of In–Bi bond distances ranging from 3.03–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.09 Å. In the fifth In site, In is bonded in a 3-coordinate geometry to four Cs, one In, and three Bi atoms. The In–In bond length is 3.06 Å. There are a spread of In–Bi bond distances ranging from 3.05–3.15 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to one Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.11 Å. In the seventh In site, In is bonded in a 5-coordinate geometry to one Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.08 Å. In the eighth In site, In is bonded in a 6-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.96–3.15 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to nine Cs and one In atom. In the second Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the seventh Bi site, Bi is bonded in a 10-coordinate geometry to five Cs and three In atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the tenth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the twelfth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19O30 by Materials Project

Bi19O30 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are fourteen inequivalent Bi+3.16+ sites. In the first Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the second Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the third Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. In the fourth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the fifth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the sixth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the seventh Bi+3.16+ site, Bi+3.16+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. All Bi–O bond lengths are 2.05 Å. In the eighth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.60 Å. In the ninth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the tenth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.67 Å. In the eleventh Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.73 Å. In the twelfth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the thirteenth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the fourteenth Bi+3.16+ site, Bi+3.16+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.05 Å) Bi–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the sixth O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms.

36 MATERIALS SCIENCE↗