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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaBe2(PO4)2 by Materials Project

CaBe2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share corners with five BeO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.43–2.61 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent CaO7 hexagonal pyramids and corners with four PO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO7 hexagonal pyramids and corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, corners with four BeO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Be2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Be2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Be2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Be2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Be2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBePO5 by Materials Project

CaBePO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.73 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, one Be, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Be atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Be4P3O20 by Materials Project

Ca2Be4P3O20 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 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.83 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 2.25–2.94 Å. There are four inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.70 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.65 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.64 Å. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.69 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Be atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Be atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗