DOI: 10.17188/1284361
title: Materials Data on SrNd10Se12(Cl2O9)4 by Materials Project

description: SrNd10Se10O36Cl7SeSeCl crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two chloroselenurane molecules, two selenium molecules, and one SrNd10Se10O36Cl7 framework. In the SrNd10Se10O36Cl7 framework, Sr2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.94 Å. There are a spread of Sr–Cl bond distances ranging from 2.90–3.00 Å. There are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.72 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.65 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.55 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.56 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.86 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.54 Å. There are one shorter (2.71 Å) and one longer (2.78 Å) Nd–Cl bond lengths. In the seventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.52 Å. There are one shorter (2.78 Å) and one longer (2.84 Å) Nd–Cl bond lengths. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.66 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.52 Å. There are a spread of Nd–Cl bond distances ranging from 2.89–3.19 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.78 Å. There are ten inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se4+ site, Se4+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.73 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the fifth Se4+ site, Se4+ is bonded in a 3-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 2.10 Å. There are one shorter (2.45 Å) and one longer (2.96 Å) Se–Cl bond lengths. In the sixth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the seventh Se4+ site, Se4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the eighth Se4+ site, Se4+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Se–Cl bond length is 3.06 Å. In the ninth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the tenth Se4+ site, Se4+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.76 Å) and one longer (2.49 Å) Se–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se4+ and one O2- atom. The O–O bond length is 1.35 Å. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. The O–O bond length is 1.52 Å. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.50 Å. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.47 Å. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. The O–O bond length is 1.42 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. The O–O bond length is 1.38 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nd3+ and one O2- atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Se4+, and one O2- atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Nd3+, and one O2- atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one O2- atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Nd3+, and one O2- atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+, one O2-, and one Cl1- atom. The O–Cl bond length is 3.10 Å. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Se4+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to one Sr2+ and one Nd3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Nd3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nd3+ and two Se4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sr2+, one Nd3+, one Se4+, and one O2- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Nd3+ atoms.