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DOE OSTI2020

Materials Data on Sr(ClO)2 by Materials Project

Sr(OCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Sr(OCl)2 ribbons oriented in the (0, 0, 1) direction. Sr is bonded in a 8-coordinate geometry to four equivalent O atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Sr–O bond lengths. O is bonded in a trigonal planar geometry to two equivalent Sr and one Cl atom. The O–Cl bond length is 1.67 Å. Cl is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ClO)2 by Materials Project

Sr(OCl)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Sr(OCl)2 sheets oriented in the (0, 1, 0) direction. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.80 Å. O is bonded in a 5-coordinate geometry to four equivalent Sr and one Cl atom. The O–Cl bond length is 1.71 Å. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ClO)2 by Materials Project

Sr(OCl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to two equivalent O and six equivalent Cl atoms. Both Sr–O bond lengths are 3.08 Å. There are a spread of Sr–Cl bond distances ranging from 2.95–3.07 Å. O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu(ClO)2 by Materials Project

Sr2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.07 Å) and one longer (3.39 Å) Sr–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.99 Å. Both Cu–Cl bond lengths are 2.93 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Co(ClO)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 SrHg2(ClO)2 by Materials Project

SrHg2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are a spread of Sr–Cl bond distances ranging from 2.97–3.31 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three equivalent Cl1- atoms. There are two shorter (2.12 Å) and one longer (2.60 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.12–3.34 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.09 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two Hg2+ atoms to form distorted corner-sharing OSr2Hg2 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Hg2+ atoms to form distorted OSrHg3 tetrahedra that share corners with five equivalent OSr2Hg2 tetrahedra and an edgeedge with one OSrHg3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to two equivalent Sr2+ and five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu(ClO)2 by Materials Project

Sr2CuO2Cl2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing SrCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Both Sr–Cl bond lengths are 3.06 Å. Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Cu–Cl bond lengths are 2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. Both Cl–Sr bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Co(ClO)2 by Materials Project

Sr2CoO2Cl2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four O2- and five equivalent Cl1- atoms. There are two shorter (2.58 Å) and two longer (2.67 Å) Sr–O bond lengths. There are four shorter (3.13 Å) and one longer (3.30 Å) Sr–Cl bond lengths. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted corner-sharing CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.13 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH4(ClO)2 by Materials Project

SrH4(OCl)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two SrH4(OCl)2 sheets oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Sr–O bond lengths. There are two shorter (2.99 Å) and two longer (3.03 Å) Sr–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 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. O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Bi(ClO)3 by Materials Project

BiSr3O3Cl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.59 Å. There are a spread of Sr–Cl bond distances ranging from 3.03–3.54 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Sr–O bond lengths. There are a spread of Sr–Cl bond distances ranging from 2.91–3.30 Å. Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.11 Å) and two longer (2.12 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OSr3Bi tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OSr3Bi tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Sr2+ atoms.

36 MATERIALS SCIENCE↗