DOI: 10.17188/1284360
title: Materials Data on Ca8MgSi4(ClO8)2 by Materials Project

description: Ca8Mg(SiO4)4Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.96–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.59 Å) and one longer (2.69 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.08–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.90–2.48 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three O2- and one Cl1- atom. There are one shorter (2.22 Å) and two longer (2.73 Å) Ca–O bond lengths. The Ca–Cl bond length is 2.08 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.97–2.80 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Si4+ and two O2- atoms. The Ca–Si bond length is 2.17 Å. There is one shorter (1.86 Å) and one longer (2.13 Å) Ca–O bond length. In the eighth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Si4+, three O2-, and one Cl1- atom. The Ca–Si bond length is 2.02 Å. There are a spread of Ca–O bond distances ranging from 1.85–2.15 Å. The Ca–Cl bond length is 1.61 Å. In the ninth Ca2+ site, Ca2+ is bonded in a distorted bent 150 degrees geometry to two O2- and one Cl1- atom. There are one shorter (1.86 Å) and one longer (2.87 Å) Ca–O bond lengths. The Ca–Cl bond length is 1.86 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.43–2.60 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one O2- and one Cl1- atom. The Ca–O bond length is 1.81 Å. The Ca–Cl bond length is 2.22 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.41 Å) and one longer (2.34 Å) Ca–O bond length. In the thirteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.18 Å) and one longer (2.69 Å) Ca–O bond lengths. The Ca–Cl bond length is 2.11 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.10–2.45 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.97–2.66 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.62 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to two O2- and one Cl1- atom. There is one shorter (1.43 Å) and one longer (2.20 Å) Mg–O bond length. The Mg–Cl bond length is 2.05 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.09 Å) Mg–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.77 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.47–2.09 Å. In the third Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.23–2.03 Å. In the fourth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.29–1.90 Å. In the fifth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.32–2.17 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted single-bond geometry to one Ca2+ and four O2- atoms. There are a spread of Si–O bond distances ranging from 1.24–2.47 Å. In the seventh Si4+ site, Si4+ is bonded in a 4-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Si–O bond distances ranging from 1.38–1.96 Å. In the eighth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Si–O bond distances ranging from 1.62–2.30 Å. The Si–Cl bond length is 2.32 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one O2-, and one Cl1- atom. The O–O bond length is 2.27 Å. The O–Cl bond length is 2.73 Å. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Cl1- atom. The O–Cl bond length is 2.14 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Si4+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one O2- atom. The O–O bond length is 0.99 Å. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted L-shaped geometry to two Ca2+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one O2- atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ca2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ca2+ and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mg2+ and one Si4+ atom.