Materials Data on NaCa3C2O7F3 by Materials Project

NaCa3C2O7F3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to six O and two F atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.67 Å. There are two shorter (2.29 Å) and one longer (2.31 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.70 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.72 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.45 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Ca atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. There are three inequivalent F sites. In the first F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids.

NaCa₃C₂O₇F₃属三方晶系，空间群为P3₂，其晶体结构为三维骨架结构。钠（Na）原子采取四配位构型，与6个氧（O）原子和2个氟（F）原子成键。Na–O键的键长分布范围为2.40~2.79 Å，Na–F键则存在一组较短键长（2.28 Å）与一组较长键长（2.29 Å）。
体系中存在3个不等价的钙（Ca）位点。在第一个Ca位点中，Ca原子采取九配位构型，与6个O原子和3个F原子成键；其Ca–O键键长分布范围为2.56~2.67 Å，Ca–F键包含2条较短键长（2.29 Å）与1条较长键长（2.31 Å）。在第二个Ca位点中，Ca原子同样采取九配位构型，与6个O原子和3个F原子成键；其Ca–O键键长分布范围为2.49~2.70 Å，Ca–F键键长分布区间为2.25~2.46 Å。在第三个Ca位点中，Ca原子仍采取九配位构型，与6个O原子和3个F原子成键；其Ca–O键键长分布范围为2.48~2.72 Å，Ca–F键键长分布区间为2.24~2.45 Å。
体系中存在2个不等价的碳（C）位点。在第一个C位点中，C原子采取平面三角形配位构型，与3个O原子成键，C–O键键长分布范围为1.29~1.31 Å。在第二个C位点中，C原子同样采取平面三角形配位构型，与3个O原子成键，其中包含1条较短键长（1.29 Å）与2条较长键长（1.30 Å）。
体系中存在7个不等价的氧（O）位点。在第一个O位点中，O原子采取单配位构型，与1个Na原子、2个Ca原子及1个C原子成键。在第二个O位点中，O原子采取键角为150°的弯曲配位构型，仅与2个Ca原子成键。在第三个O位点中，O原子采取畸变单键配位构型，与1个Na原子、3个Ca原子及1个C原子成键。在第四个O位点中，O原子采取畸变单键配位构型，与1个Na原子、3个Ca原子及1个C原子成键。在第五个O位点中，O原子采取单配位构型，与1个Na原子、2个Ca原子及1个C原子成键。在第六个O位点中，O原子采取畸变单键配位构型，与1个Na原子、3个Ca原子及1个C原子成键。在第七个O位点中，O原子采取畸变单键配位构型，与1个Na原子、3个Ca原子及1个C原子成键。
体系中存在3个不等价的氟（F）位点。在第一个F位点中，F原子与1个Na原子及3个Ca原子成键，形成共顶点的FNaCa₃三角锥结构。在第二个F位点中，F原子采取畸变三角非共面配位构型，仅与3个Ca原子成键。在第三个F位点中，F原子与1个Na原子及3个Ca原子成键，形成共顶点的FNaCa₃三角锥结构。