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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaBePO4F by Materials Project

CaBePO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. There are one shorter (2.41 Å) and one longer (2.53 Å) Ca–F bond lengths. Be2+ is bonded to three O2- and one F1- atom to form BeO3F tetrahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BeO3F tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent 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 distorted bent 120 degrees geometry to one Ca2+, one Be2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Be2P2O9F by Materials Project

Ca2Be2P2O9F crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.40–2.75 Å. The Ca–F bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. The Ca–F bond length is 2.53 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the second Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. There are two 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 1.53–1.57 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 1.53–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees 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 3-coordinate geometry to one 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 bent 120 degrees geometry to two Ca, one Be, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Be atom. F is bonded in a distorted single-bond geometry to two Ca and one Be atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Be4P4O17F3 by Materials Project

Ca4Be4P4O17F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. The Ca–F bond length is 2.43 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. The Ca–F bond length is 2.51 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.74 Å. There are one shorter (2.43 Å) and one longer (2.54 Å) Ca–F bond lengths. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.72 Å. There are one shorter (2.42 Å) and one longer (2.54 Å) Ca–F bond lengths. There are four inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the second Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. In the third Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. In the fourth Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. There are four 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 1.53–1.57 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 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO3F tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth 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 1.53–1.57 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Be atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two Ca and one Be atom. In the second F site, F is bonded in a distorted single-bond geometry to two Ca and one Be atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ca and one Be atom.

36 MATERIALS SCIENCE↗