DOI: 10.17188/1284334
title: Materials Data on Ca5Mg5P5O21F4 by Materials Project

description: Ca5Mg5P5O21F4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. The Ca–F bond length is 2.24 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.79 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.74 Å. The Ca–F bond length is 2.24 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.74 Å. The Ca–F bond length is 2.24 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.74 Å. The Ca–F bond length is 2.24 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. The Ca–F bond length is 2.24 Å. In the seventh Ca site, Ca is bonded in a 5-coordinate geometry to six 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 2.24 Å. In the eighth Ca site, Ca is bonded in a 5-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.74 Å. The Ca–F bond length is 2.24 Å. In the ninth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.40–2.73 Å. The Ca–F bond length is 2.24 Å. In the tenth Ca site, Ca is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.79 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to four O and two F atoms to form MgO4F2 octahedra that share corners with two MgO5F octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. There is one shorter (1.91 Å) and one longer (1.92 Å) Mg–F bond length. In the second Mg site, Mg is bonded to five O and one F atom to form MgO5F octahedra that share corners with two MgO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Mg–O bond distances ranging from 1.95–2.19 Å. The Mg–F bond length is 1.91 Å. In the third Mg site, Mg is bonded to five O and one F atom to form MgO5F octahedra that share corners with two MgO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Mg–O bond distances ranging from 1.95–2.19 Å. The Mg–F bond length is 1.91 Å. In the fourth Mg site, Mg is bonded to four O and two F atoms to form MgO4F2 octahedra that share corners with two MgO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. Both Mg–F bond lengths are 1.92 Å. In the fifth Mg site, Mg is bonded to four O and two F atoms to form MgO4F2 octahedra that share corners with two MgO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.92 Å. In the sixth Mg site, Mg is bonded to four O and two F atoms to form MgO4F2 octahedra that share corners with two MgO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.92 Å. In the seventh Mg site, Mg is bonded to five O and one F atom to form MgO5F octahedra that share corners with two MgO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mg–O bond distances ranging from 1.95–2.19 Å. The Mg–F bond length is 1.91 Å. In the eighth Mg site, Mg is bonded to five O and one F atom to form MgO5F octahedra that share corners with two MgO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mg–O bond distances ranging from 1.95–2.19 Å. The Mg–F bond length is 1.91 Å. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. All P–O bond lengths are 1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO5F octahedra. The corner-sharing octahedra tilt angles range from 41–53°. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. All P–O bond lengths are 1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO5F octahedra. The corner-sharing octahedra tilt angles range from 39–54°. All P–O bond lengths are 1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. All P–O bond lengths are 1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO5F octahedra. The corner-sharing octahedra tilt angles range from 39–54°. All P–O bond lengths are 1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent MgO5F octahedra. The corner-sharing octahedra tilt angles range from 42–54°. All P–O bond lengths are 1.56 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. The O–P bond length is 1.56 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. The O–Ca bond length is 2.43 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. The O–P bond length is 1.56 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. The O–Ca bond length is 2.41 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. The O–Mg bond length is 2.16 Å. The O–P bond length is 1.56 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. The O–Mg bond length is 2.12 Å. The O–P bond length is 1.56 Å. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. The O–Mg bond length is 2.16 Å. The O–P bond length is 1.56 Å. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. The O–Mg bond length is 2.12 Å. The O–P bond length is 1.56 Å. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. The O–Mg bond length is 2.12 Å. The O–P bond length is 1.56 Å. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. The O–Ca bond length is 2.74 Å. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. The O–P bond length is 1.56 Å. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. The O–Ca bond length is 2.41 Å. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. The O–Mg bond length is 2.16 Å. The O–P bond length is 1.56 Å. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the twenty-ninth O site, O is bonded in a trigonal planar geometry to one Ca and two Mg atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. The O–P bond length is 1.56 Å. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the thirty-eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Mg atoms. There are eight inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to one Ca and two Mg atoms. In the second F site, F is bonded in a trigonal planar geometry to one Ca and two Mg atoms. In the third F site, F is bonded in a trigonal planar geometry to one Ca and two Mg atoms. In the fourth F site, F is bonded in a trigonal planar geometry to one Ca and two Mg atoms. In the fifth F site, F is bonded in a trigonal planar geometry to one Ca and two equivalent Mg atoms. In the sixth F site, F is bonded in a trigonal planar geometry to one Ca and two Mg atoms. The F–Ca bond length is 2.24 Å. In the seventh F site, F is bonded in a trigonal planar geometry to one Ca and two equivalent Mg atoms. Both F–Mg bond lengths are 1.92 Å. In the eighth F site, F is bonded in a trigonal planar geometry to one Ca and two equivalent Mg atoms.