DOI: 10.17188/1696127
title: Materials Data on Sr2CaCu6(BO3)6 by Materials Project

description: Sr2CaCu6(BO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.70 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.69 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.57–2.65 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the sixth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the seventh Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the eighth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the ninth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.98 Å. In the tenth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Cu–O bond length. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom.