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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Ga2Bi(B2O7)2 by Materials Project

Ca2Ga2Bi(B2O7)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.38 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to one B and two O atoms. The Ga–B bond length is 2.27 Å. There is one shorter (1.90 Å) and one longer (2.00 Å) Ga–O bond length. In the second Ga site, Ga is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.04 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.89–2.38 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to one Ga and three O atoms. There are a spread of B–O bond distances ranging from 1.40–1.52 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B and one Bi atom. In the second O site, O is bonded in a distorted water-like geometry to one Ca, one Ga, and two B atoms. In the third O site, O is bonded in a 1-coordinate geometry to one B and two equivalent Bi atoms. In the fourth O site, O is bonded in a tetrahedral geometry to two Ca, one Ga, and one Bi atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ga, one B, and one Bi atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ga and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Ga, and one B atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ga, one B, and one Bi atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.52 Å. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one B atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Ga, and one O atom. The O–O bond length is 1.55 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent B atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ga and one O atom. The O–O bond length is 1.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaBiB2O7 by Materials Project

CaGaBBiO6BO crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional and consists of four boron monoxide molecules and one CaGaBBiO6 framework. In the CaGaBBiO6 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Ca–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Ga–O bond lengths are 1.91 Å. In the second Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.89 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. Bi3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ga3+, one Bi3+, and one O2- atom. The O–O bond length is 1.59 Å. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaBiB2O7 by Materials Project

CaGaB2BiO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 2.38–2.62 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 2.40–2.59 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗