DOI: 10.17188/1263458
title: Materials Data on Na2Zr12B2I5Cl23 by Materials Project

description: Na2Zr12B2I5Cl23 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one I1- and six Cl1- atoms. The Na–I bond length is 3.43 Å. There are a spread of Na–Cl bond distances ranging from 2.88–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to two I1- and five Cl1- atoms. There are one shorter (3.17 Å) and one longer (3.40 Å) Na–I bond lengths. There are a spread of Na–Cl bond distances ranging from 2.79–3.03 Å. There are twelve inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to one B, two I1-, and three Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. The Zr–B bond length is 2.32 Å. There are one shorter (2.94 Å) and one longer (3.26 Å) Zr–I bond lengths. There are two shorter (2.53 Å) and one longer (2.60 Å) Zr–Cl bond lengths. In the second Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBI2Cl3 octahedra and edges with four ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. The Zr–B bond length is 2.32 Å. The Zr–I bond length is 3.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.59 Å. In the third Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBICl4 octahedra and edges with four ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.24 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.57 Å. In the fourth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.24 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.57 Å. In the fifth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.27 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.59 Å. In the sixth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.26 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.60 Å. In the seventh Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.32 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.58 Å. In the eighth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.60 Å. In the ninth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBI2Cl3 octahedra and edges with four ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. The Zr–B bond length is 2.32 Å. The Zr–I bond length is 3.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.58 Å. In the tenth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBICl4 octahedra and edges with four ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.58 Å. In the eleventh Zr+2.17+ site, Zr+2.17+ is bonded to one B, two I1-, and three Cl1- atoms to form distorted ZrBI2Cl3 octahedra that share corners with three ZrBICl4 octahedra and edges with four ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. The Zr–B bond length is 2.32 Å. There are one shorter (2.89 Å) and one longer (3.25 Å) Zr–I bond lengths. There are a spread of Zr–Cl bond distances ranging from 2.53–2.61 Å. In the twelfth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBI2Cl3 octahedra and edges with four ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. The Zr–B bond length is 2.32 Å. The Zr–I bond length is 3.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.58 Å. There are two inequivalent B sites. In the first B site, B is bonded in an octahedral geometry to six Zr+2.17+ atoms. In the second B site, B is bonded in an octahedral geometry to six Zr+2.17+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to three Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to three Zr+2.17+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. There are twenty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms.