Materials Data on Na3B6BrO10 by Materials Project

Na3B6O10Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted NaBr2O4 octahedra that share corners with two equivalent NaBr2O4 octahedra and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.43 Å) and two longer (2.59 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.02 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.91 Å. There are one shorter (3.22 Å) and one longer (3.43 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.32 Å) and two longer (2.55 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.36 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one NaBr2O4 octahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded to two Na1+ and two B3+ atoms to form distorted corner-sharing ONa2B2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. Br1- is bonded in a 6-coordinate geometry to six Na1+ atoms.

Na₃B₆O₁₀Br结晶于正交晶系（orthorhombic）Pnma空间群。该晶体为三维骨架结构。存在三个不等价的Na⁺（Na1+）配位位点。在第一个Na⁺位点中，Na⁺与四个O²⁻（O2-）和两个等价的Br⁻（Br1-）原子配位，形成畸变的NaBr₂O₄八面体；该八面体与两个等价的NaBr₂O₄八面体共享顶点，同时与两个等价的BO₄四面体共享棱边。顶点共享型八面体的倾斜角为69°。Na–O键长存在两组取值：两个较短键长为2.43 Å，两个较长键长为2.59 Å；Na–Br键长均为3.02 Å。在第二个Na⁺位点中，Na⁺采取8配位构型，与六个O²⁻和两个等价的Br⁻原子配位。Na–O键长分布范围为2.54~2.91 Å；Na–Br键长分别为一个较短的3.22 Å和一个较长的3.43 Å。在第三个Na⁺位点中，Na⁺采用畸变平面正方形配位构型，与四个O²⁻和两个等价的Br⁻原子配位。Na–O键长为两个较短的2.32 Å和两个较长的2.55 Å；Na–Br键长均为3.36 Å。存在四个不等价的B³+（B3+）配位位点。在第一个B³+位点中，B³+为平面三角形配位构型，与三个O²⁻原子配位。B–O键长为一个较短的1.36 Å和两个较长的1.38 Å。在第二个B³+位点中，B³+同样为平面三角形配位构型，与三个O²⁻原子配位。B–O键长为两个较短的1.37 Å和一个较长的1.38 Å。在第三个B³+位点中，B³+与四个O²⁻原子配位形成BO₄四面体；该四面体与两个BO₄四面体共享顶点，并与一个NaBr₂O₄八面体共享一条棱边。B–O键长分布范围为1.45~1.52 Å。在第四个B³+位点中，B³+与四个O²⁻原子配位形成共享顶点的BO₄四面体。B–O键长分布范围为1.46~1.53 Å。存在六个不等价的O²⁻（O2-）配位位点。在第一个O²⁻位点中，O²⁻为畸变120°弯曲配位构型，与两个Na⁺和两个B³+原子配位。在第二个O²⁻位点中，O²⁻为120°弯曲配位构型，仅与两个B³+原子配位。在第三个O²⁻位点中，O²⁻与两个Na⁺和两个B³+原子配位，形成畸变的共享顶点ONa₂B₂四面体结构单元。在第四个O²⁻位点中，O²⁻为平面三角形配位构型，与三个B³+原子配位。在第五个O²⁻位点中，O²⁻为畸变120°弯曲配位构型，与两个Na⁺和两个B³+原子配位。在第六个O²⁻位点中，O²⁻为2配位构型，与一个Na⁺和两个B³+原子配位。Br⁻采取6配位构型，与六个Na⁺原子配位。