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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr(ClO3)2 by Materials Project

Sr(O3Cl)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.71 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Sr and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one Cl atom. The O–Cl bond length is 1.53 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ClO3)2 by Materials Project

Sr(O3Cl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two Sr(O3Cl)2 ribbons oriented in the (0, 0, 1) direction. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.34 Å. The O–Cl bond length is 1.81 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Sr and two equivalent O atoms. Both O–O bond lengths are 1.80 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Sr and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr and two equivalent O atoms. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH12(ClO3)2 by Materials Project

Sr(H2O)6Cl2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrochloric acid molecules and one Sr(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Sr(H2O)6 ribbon, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.57 Å) and six longer (2.76 Å) Sr–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CuSe2(ClO3)2 by Materials Project

Sr2CuSe2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.24 Å. There are a spread of Sr–Cl bond distances ranging from 3.04–3.27 Å. Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.77 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoSe2(ClO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NiSe2(ClO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCu2Se2(ClO3)2 by Materials Project

SrCu2Se2(O3Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.89 Å. There are one shorter (2.91 Å) and one longer (2.96 Å) Sr–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.33–3.07 Å. There are two inequivalent Se4+ sites. In the first 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 second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.75–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Sr2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Se2(ClO3)2 by Materials Project

Sr3Se2(O3Cl)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.67 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.56 Å) and two longer (2.65 Å) Sr–O bond lengths. Both Sr–Cl bond lengths are 3.15 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OSr3Se tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OSr3Se tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Se4+ atom. Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCu2Te2(ClO3)2 by Materials Project

SrCu2(TeO3)2Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.88 Å. There are one shorter (2.96 Å) and one longer (3.05 Å) Sr–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. There are a spread of Cu–Cl bond distances ranging from 2.30–2.94 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗