DOI: 10.17188/1284820
title: Materials Data on CaGdTh(PO4)3 by Materials Project

description: CaGdTh(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.93 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.89 Å. There are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.81 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.70 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.79 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.74 Å. There are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.87 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.82 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.82 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.80 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the tenth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Gd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Gd3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Gd3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Gd3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Gd3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Gd3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, one Gd3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, one Gd3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, one Gd3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Gd3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Gd3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, one Gd3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two Th4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, two Gd3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one Gd3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Gd3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Gd3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one Gd3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Gd3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Gd3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Gd3+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Gd3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Gd3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, one Gd3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two Gd3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, one Gd3+, and one P5+ atom.