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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi2CO5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2CO5 by Materials Project

Bi2O2CO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.65 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–3.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(CO2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiC3O10 by Materials Project

(C3BiO7)2(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one C3BiO7 framework. In the C3BiO7 framework, there are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent Bi sites. In the first 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 2.27–2.77 Å. In the second 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 2.26–2.79 Å. In the third Bi site, Bi is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.78 Å. In the fourth 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 2.29–2.76 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the ninth O site, O is bonded in a single-bond geometry to one Bi atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one O atom. The O–O bond length is 1.31 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the eighteenth O site, O is bonded in a single-bond geometry to one C and one Bi atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the twenty-eighth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗