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DOE OSTI2020

Materials Data on Ca2Nb2O7 by Materials Project

Ca2Nb2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.01 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Nb–O bond distances ranging from 1.83–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.29 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.31 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OCa3Nb tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted OCa2Nb2 tetrahedra that share corners with four OCa3Nb tetrahedra and an edgeedge with one OCa2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNb2O6 by Materials Project

CaNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.36 Å) and two longer (2.44 Å) Ca–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNb2O4 by Materials Project

CaNb2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine NbO6 pentagonal pyramids, edges with two equivalent CaO6 pentagonal pyramids, edges with three NbO6 pentagonal pyramids, and a faceface with one NbO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with four equivalent CaO6 pentagonal pyramids, edges with two equivalent CaO6 pentagonal pyramids, and edges with six NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.14–2.19 Å. In the second Nb3+ site, Nb3+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five equivalent CaO6 pentagonal pyramids, an edgeedge with one CaO6 pentagonal pyramid, edges with six NbO6 pentagonal pyramids, and a faceface with one CaO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 2.13–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Nb3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Nb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three Nb3+ atoms to form a mixture of edge, face, and corner-sharing OCa2Nb3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Nb2O9 by Materials Project

Ca4Nb2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.04 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ca–O bond distances ranging from 2.28–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.95 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three CaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.94–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three CaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Nb–O bond distances ranging from 1.92–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Nb2O7 by Materials Project

Ca2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with six equivalent CaO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are two shorter (2.29 Å) and six longer (2.69 Å) Ca–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ atoms to form corner-sharing OCa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNbO3 by Materials Project

CaNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. Nb4+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are four shorter (2.06 Å) and two longer (2.07 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Nb4+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNb4O8 by Materials Project

CaNb4O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid and edges with eight equivalent NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid and edges with eight NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.57 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. There are six inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, edges with three CaO8 hexagonal bipyramids, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–72°. There are a spread of Nb–O bond distances ranging from 2.01–2.25 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are a spread of Nb–O bond distances ranging from 1.98–2.23 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. In the sixth Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Nb+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Nb+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Nb2O7 by Materials Project

Ca2Nb2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.01 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.30 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of Nb–O bond distances ranging from 1.83–2.34 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.29 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb tetrahedra that share corners with seven OCa2Nb2 tetrahedra and edges with three equivalent OCa3Nb tetrahedra. In the tenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb tetrahedra that share corners with nine OCa2Nb2 tetrahedra and an edgeedge with one OCa3Nb tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb tetrahedra that share corners with five OCa2Nb2 tetrahedra and edges with four OCa3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Nb2O9 by Materials Project

Ca4Nb2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Ca–O bond distances ranging from 2.27–2.34 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.86 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.89 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Nb–O bond distances ranging from 1.92–2.31 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are four shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Nb–O bond distances ranging from 1.98–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb trigonal pyramids that share corners with two equivalent OCa3Nb tetrahedra and corners with two equivalent OCa2Nb2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3NbO6 by Materials Project

Ca3NbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.06 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ca–O bond distances ranging from 2.30–2.35 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one Nb atom to form distorted corner-sharing OCa3Nb tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to four Ca and one Nb atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNb4O14 by Materials Project

CaNb4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six equivalent NbO6 octahedra. There are two shorter (2.48 Å) and six longer (2.63 Å) Ca–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.00 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNb4O8 by Materials Project

CaNb4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid and edges with eight NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the third Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid, edges with six NbO6 octahedra, and edges with two equivalent NbO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. There are eight inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. In the third Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Nb–O bond lengths. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Nb–O bond lengths are 2.06 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two NbO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Nb–O bond distances ranging from 2.01–2.22 Å. In the sixth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra, edges with three CaO8 hexagonal bipyramids, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Nb–O bond distances ranging from 2.03–2.22 Å. In the seventh Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, an edgeedge with one CaO8 hexagonal bipyramid, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nb–O bond distances ranging from 1.98–2.23 Å. In the eighth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, edges with three CaO8 hexagonal bipyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of Nb–O bond distances ranging from 2.00–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb+3.50+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Nb+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Nb+3.50+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Nb+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Nb6O21 by Materials Project

(Ca2Nb3O10)4O2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of two water molecules and one Ca2Nb3O10 sheet oriented in the (0, 0, 1) direction. In the Ca2Nb3O10 sheet, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.78 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.78 Å. In the third Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.43 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.40 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.94–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the second O site, O is bonded to two Ca and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the third O site, O is bonded to two Ca and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Ca and two Nb atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to four Ca and two Nb atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Ca and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNbO2 by Materials Project

CaNbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form edge-sharing CaO6 octahedra. There are four shorter (2.36 Å) and two longer (2.38 Å) Ca–O bond lengths. Nb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.14 Å) and two longer (2.16 Å) Nb–O bond lengths. O2- is bonded to three equivalent Ca2+ and two equivalent Nb2+ atoms to form a mixture of distorted corner and edge-sharing OCa3Nb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗