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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaNb2Bi2O9 by Materials Project

CaBi2Nb2O9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CaNb2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the CaNb2O5 sheet, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent NbO5 square pyramids. There are eight shorter (2.73 Å) and four longer (2.77 Å) Ca–O bond lengths. Nb5+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five equivalent NbO5 square pyramids and faces with four equivalent CaO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (1.97 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2Bi2O9 by Materials Project

CaBi2Ta2O9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CaTa2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the CaTa2O5 sheet, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent TaO5 square pyramids. There are eight shorter (2.56 Å) and four longer (2.68 Å) Ca–O bond lengths. Ta5+ is bonded to five O2- atoms to form distorted TaO5 square pyramids that share corners with five equivalent TaO5 square pyramids and faces with four equivalent CaO12 cuboctahedra. There are four shorter (1.93 Å) and one longer (2.10 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(BiO3)5 by Materials Project

Bi5Nb3O15 crystallizes in the orthorhombic Pnc2 space group. The structure is two-dimensional and consists of one Nb(BiO2)4 sheet oriented in the (0, 0, 1) direction and one Nb2BiO7 sheet oriented in the (0, 0, 1) direction. In the Nb(BiO2)4 sheet, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Bi3+ atoms. In the Nb2BiO7 sheet, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmBiO4 by Materials Project

SmO2BiO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two BiO2 clusters and two SmO2 clusters. In each BiO2 cluster, Bi5+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) Bi–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Bi5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi5+ atom. In each SmO2 cluster, Sm3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.95 Å) Sm–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sm3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(BiO3)2 by Materials Project

CoBiO4BiO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CoBiO4 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Bi4+ atoms. In the CoBiO4 sheet, Co4+ is bonded to six O2- atoms to form distorted corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Co–O bond distances ranging from 1.69–1.92 Å. Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.67 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co4+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Co4+ and four equivalent Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Bi2O9 by Materials Project

Bi2Ta2O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one Ta2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi4+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the Ta2O5 sheet, Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There is one shorter (1.90 Å) and four longer (1.94 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗