DOI: 10.17188/1263496
title: Materials Data on Ca18Nd2Si3P9(O16F)3 by Materials Project

description: Ca18Nd2Si3P9(O16F)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first 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 2.31–2.86 Å. The Ca–F bond length is 2.33 Å. In the second 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 2.32–2.95 Å. The Ca–F bond length is 2.34 Å. In the third 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 2.38–2.50 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.98 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.69 Å. In the sixth 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 2.35–2.83 Å. The Ca–F bond length is 2.33 Å. In the seventh Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. In the eighth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.84 Å. In the ninth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.64 Å. In the tenth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one NdO6F pentagonal bipyramid, corners with two SiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–F bond length is 2.42 Å. In the eleventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Nd–O bond distances ranging from 2.41–2.63 Å. The Nd–F bond length is 2.38 Å. In the second Nd site, Nd is bonded to six O and one F atom to form distorted NdO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.69 Å. The Nd–F bond length is 2.42 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid and a cornercorner with one NdO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid and an edgeedge with one NdO6F pentagonal bipyramid. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NdO6F pentagonal bipyramid and an edgeedge with one CaO6F pentagonal bipyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid and a cornercorner with one CaO6 pentagonal pyramid. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NdO6F pentagonal bipyramid and a cornercorner with one CaO6 pentagonal pyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are thirty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca, one Nd, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded to two equivalent Ca, one Nd, and one Si atom to form distorted edge-sharing OCa2NdSi tetrahedra. In the fifth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca, one Nd, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca and one Si atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra. In the ninth O site, O is bonded to three Ca and one P atom to form distorted edge-sharing OCa3P tetrahedra. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one Nd, and one P atom. In the thirteenth O site, O is bonded to three Ca and one P atom to form distorted edge-sharing OCa3P tetrahedra. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Nd, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Nd, and one Si atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one Nd, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Ca, one Nd, and one P atom. In the twenty-sixth O site, O is bonded in a distorted tetrahedral geometry to three Ca and one P atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Ca atoms. In the second F site, F is bonded in a trigonal planar geometry to one Ca and two Nd atoms.