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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Be(PO3)2 by Materials Project

Be(PO3)2 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Be–O bond length. 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 two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(PO3)2 by Materials Project

Be(PO3)2 is Low Tridymite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.64 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.61 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2P2O7 by Materials Project

Be2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Be2+ is bonded to five O2- atoms to form BeO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and edges with two equivalent BeO5 trigonal bipyramids. There are a spread of Be–O bond distances ranging from 1.63–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with five equivalent BeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BePO4 by Materials Project

BePO4 is low (alpha) Cristobalite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Be is bonded to four equivalent O atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Be–O bond lengths are 1.61 Å. P is bonded to four equivalent O atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All P–O bond lengths are 1.53 Å. O is bonded in a bent 150 degrees geometry to one Be and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2P2O7 by Materials Project

Be2P2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form distorted BeO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.55–2.16 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form distorted BeO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.55–1.72 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Be2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. 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 bent 120 degrees geometry to one Be2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Be2+ and one P5+ atom.

36 MATERIALS SCIENCE↗