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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Current source inverter with bi-directional switches

A switching circuit includes a diode, a semiconductor switch, and a first bidirectional switch. The semiconductor switch is configured to conduct a first current from a second terminal to a third terminal of the semiconductor switch when a first on-state signal is sent to a first terminal of the semiconductor switch. An anode of the diode is connected to the second terminal of the semiconductor switch, and a cathode of the diode is connected to the third terminal of the semiconductor switch. The first bidirectional switch includes a first terminal, a second terminal connected to the anode of the diode, and a third terminal and is configured to conduct a second current from the second terminal to the third terminal or from the third terminal to the second terminal when a second on-state signal is sent to the first terminal of the first bidirectional switch.

Dai, Hang↗
DOE OSTI2022

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 OSTI2022

Investigating Performance of Geothermal Reservoirs With Bi-Directional Heat Transfer for Seasonal Thermal Storage Using Thermal-Hydraulic Reservoir Simulations

This paper presents initial simulation results of deep subsurface seasonal thermal storage of waste heat from a natural gas-fired power plant during the summer months for providing heating during winter months at the Cornell University main campus in Ithaca, New York. An injection temperature profile is calculated with the MEnU tool and numerical reservoir simulations are conducted with the simulator FALCON. Both a porous medium and large single fracture geothermal reservoir are considered at about 3 km depth with initial reservoir temperature of 75 degrees C. Simulations indicate that a much smaller reservoir - which is technically easier and less risky to develop - is sufficient when operating the reservoir for seasonal thermal storage instead of for continuous heat production. For example, storing 13 GWh of heat seasonally in a 100 m thick porous medium based on the Galway formation requires about 65 m of well spacing to limit the yearly variation in production temperature to 10 degrees C. Operating this reservoir for continuous heat production would require a well spacing of 365 m to limit the thermal decline to 10 degrees C after 10 years. Neglecting wellbore heat losses and assuming uniform and homogeneous properties, a round-trip thermal efficiency of 100% can be obtained if the yearly averaged injection temperature matches the initial reservoir temperature.

district heating↗
DOE OSTI2024

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 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↗