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DOE OSTI2020

Materials Data on H12RuSN4(ClO)2 by Materials Project

(RuN4H12SO2Cl)2Cl2 is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four RuN4H12SO2Cl clusters. In each RuN4H12SO2Cl cluster, Ru2+ is bonded in an octahedral geometry to four N+1.50-, one S2-, and one Cl1- atom. All Ru–N bond lengths are 2.13 Å. The Ru–S bond length is 2.11 Å. The Ru–Cl bond length is 2.43 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. S2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(ClO)2 by Materials Project

LiFe2(OCl)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with six FeCl2O4 octahedra, an edgeedge with one FeCl2O4 octahedra, and edges with two equivalent LiCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–80°. There are two shorter (2.28 Å) and two longer (2.47 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with six FeCl2O4 octahedra, an edgeedge with one FeCl2O4 octahedra, and edges with two equivalent LiCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–80°. There are two shorter (2.28 Å) and two longer (2.54 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with six FeCl2O4 octahedra, an edgeedge with one FeCl2O4 octahedra, and edges with two equivalent LiCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–76°. There are two shorter (2.25 Å) and two longer (2.44 Å) Li–Cl bond lengths. There are six inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with four LiCl4 trigonal pyramids, and edges with six FeCl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.98 Å) and two longer (2.00 Å) Fe–O bond length. Both Fe–Cl bond lengths are 2.71 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with two equivalent LiCl4 trigonal pyramids, edges with six FeCl2O4 octahedra, and an edgeedge with one LiCl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 17°. There are two shorter (1.99 Å) and two longer (2.01 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.61 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with four LiCl4 trigonal pyramids, and edges with six FeCl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.05 Å) and two longer (2.28 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.61 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with four equivalent LiCl4 trigonal pyramids, and edges with six FeCl2O4 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (2.05 Å) and two longer (2.25 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.63 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with two equivalent LiCl4 trigonal pyramids, edges with six FeCl2O4 octahedra, and an edgeedge with one LiCl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.06 Å) and two longer (2.27 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.56 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with two equivalent LiCl4 trigonal pyramids, edges with six FeCl2O4 octahedra, and an edgeedge with one LiCl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. All Fe–O bond lengths are 2.00 Å. Both Fe–Cl bond lengths are 2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two Fe+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.16–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.38–3.78 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.32–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.64 Å. There are a spread of Ba–Cl bond distances ranging from 3.42–3.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.26–3.56 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.50–2.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.27–3.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. In the second O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH18N6(ClO)3 by Materials Project

Co(NH3)6ClO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrochloric acid molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(ClO)3 by Materials Project

NdOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four oxygen molecules and two NdOCl3 sheets oriented in the (0, 0, 1) direction. In each NdOCl3 sheet, Nd is bonded in a 7-coordinate geometry to two equivalent O and five Cl atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) Nd–O bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.64–2.92 Å. O is bonded in a bent 150 degrees geometry to two equivalent Nd atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Nd atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Nd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe3(ClO)6 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 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 Cu(ClO)2 by Materials Project

CuO2Cl2 is alpha Po structured and crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of two CuO2Cl2 clusters. Cu is bonded in a square co-planar geometry to two equivalent O and two equivalent Cl atoms. Both Cu–O bond lengths are 1.77 Å. Both Cu–Cl bond lengths are 2.19 Å. O is bonded in a single-bond geometry to one Cu atom. Cl is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(ClO)4 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 Na2Pt(ClO)6 by Materials Project

Na2Pt(OCl)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Pt(OCl)6 sheet oriented in the (-1, 1, 1) direction. Na is bonded in a 5-coordinate geometry to four O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.30–2.99 Å. The Na–Cl bond length is 2.91 Å. Pt is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.35 Å) and two longer (2.41 Å) Pt–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the second Cl site, Cl is bonded in a water-like geometry to one Na and one Pt atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoN6(ClO)2 by Materials Project

CoNCl2(N2)2NO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules; four hydroxylamine, n-hydroxy- molecules; and four CoNCl2 clusters. In each CoNCl2 cluster, Co2+ is bonded in a T-shaped geometry to one N+0.67+ and two equivalent Cl1- atoms. The Co–N bond length is 1.75 Å. Both Co–Cl bond lengths are 2.16 Å. N+0.67+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd2(ClO)6 by Materials Project

CaCd2(O2Cl3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaCd2(O2Cl3)2 framework. In the CaCd2(O2Cl3)2 framework, Ca is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of Ca–O bond distances ranging from 2.61–2.77 Å. There are a spread of Ca–Cl bond distances ranging from 2.57–2.71 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.97 Å. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.85 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one Cd atom. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to one Ca and one Cd atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ca and two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(ClO)2 by Materials Project

SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one SnCl2 sheet oriented in the (1, 0, 0) direction. In the SnCl2 sheet, Sn is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.62–2.97 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPr(ClO)4 by Materials Project

RbPr(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.15 Å) and two longer (3.25 Å) Rb–O bond lengths. There are two shorter (3.22 Å) and two longer (3.61 Å) Rb–Cl bond lengths. Pr is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Pr–O bond lengths are 2.42 Å. There are two shorter (2.72 Å) and two longer (3.04 Å) Pr–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one Pr, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Pr and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent Rb and one Pr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ClO)3 by Materials Project

Ce(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are one shorter (2.04 Å) and two longer (2.38 Å) Ce–O bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.79–2.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ce atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 2.32 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ce and two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO)2 by Materials Project

Ni(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ni(OCl)2 ribbons oriented in the (0, 1, 0) direction. Ni is bonded to two equivalent O and four Cl atoms to form distorted edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 1.78 Å. There are two shorter (2.31 Å) and two longer (2.38 Å) Ni–Cl bond lengths. O is bonded in a single-bond geometry to one Ni atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(ClO)3 by Materials Project

SmOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two SmOCl3 sheets oriented in the (0, 0, 1) direction. In each SmOCl3 sheet, Sm is bonded in a 7-coordinate geometry to two equivalent O and five Cl atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) Sm–O bond lengths. There are a spread of Sm–Cl bond distances ranging from 2.61–2.86 Å. O is bonded in a linear geometry to two equivalent Sm atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sm atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Sm atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd(ClO)2 by Materials Project

GdLa(OCl)2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Gd–O bond lengths are 2.31 Å. There are four shorter (3.18 Å) and one longer (3.19 Å) Gd–Cl bond lengths. La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.38 Å. There are one shorter (3.16 Å) and four longer (3.17 Å) La–Cl bond lengths. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Gd3+ and four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗