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DOE OSTI2020

Materials Data on K2CuH4(Cl2O)2 by Materials Project

K2CuH4(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All K–Cl bond lengths are 3.32 Å. Cu2+ is bonded in a distorted octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 1.96 Å. There are two shorter (2.31 Å) and two longer (2.96 Å) Cu–Cl bond lengths. 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 distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four equivalent K1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH2Au(Cl2O)2 by Materials Project

KAuH2(OCl2)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two KAuH2(OCl2)2 ribbons oriented in the (1, 0, 0) direction. K1+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.70 Å) and two longer (2.85 Å) K–O bond lengths. Both K–Cl bond lengths are 3.24 Å. Au5+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Au–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one K1+ and one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH12N2(Cl2O)2 by Materials Project

MnCl4(H2O)2(NH4)2 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of four ammonium molecules and two MnCl4(H2O)2 clusters. In each MnCl4(H2O)2 cluster, Mn2+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Mn–O bond lengths are 2.22 Å. All Mn–Cl bond lengths are 2.53 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Mn2+ and two equivalent H1+ atoms. Cl1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12N2(Cl2O)2 by Materials Project

CuH4(OCl2)2(NH4)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH4(OCl2)2 framework. In the CuH4(OCl2)2 framework, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 1.99 Å. There are two shorter (2.28 Å) and two longer (3.06 Å) Cu–Cl bond lengths. 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 2.08 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16RhN5(Cl2O)3 by Materials Project

RhCl6(NH4)4NO3 is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R32 space group. The structure is zero-dimensional and consists of twelve ammonium molecules, three hexachlororhodium molecules, and three nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a rectangular see-saw-like geometry to four equivalent Cl atoms. All K–Cl bond lengths are 3.01 Å. Cu is bonded in a linear geometry to two equivalent O atoms. Both Cu–O bond lengths are 1.78 Å. O is bonded in a distorted single-bond geometry to one Cu and two equivalent Cl atoms. Both O–Cl bond lengths are 2.14 Å. Cl is bonded in a 3-coordinate geometry to two equivalent K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pu(Cl2O)2 by Materials Project

Cs2Pu(OCl2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight equivalent Cl1- atoms. The Cs–O bond length is 3.74 Å. There are a spread of Cs–Cl bond distances ranging from 3.63–3.75 Å. Pu6+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Pu–O bond lengths are 1.78 Å. All Pu–Cl bond lengths are 2.67 Å. O2- is bonded in a single-bond geometry to one Cs1+ and one Pu6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pu6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5H18C8N20(Cl2O)2 by Materials Project

Cd5C8N20H18(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to three N+2.60-, two equivalent O2-, and one Cl1- atom. There are two shorter (2.35 Å) and one longer (2.87 Å) Cd–N bond lengths. There are one shorter (2.32 Å) and one longer (2.35 Å) Cd–O bond lengths. The Cd–Cl bond length is 2.64 Å. In the second Cd2+ site, Cd2+ is bonded to four N+2.60- and two equivalent Cl1- atoms to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 90°. There are two shorter (2.39 Å) and two longer (2.40 Å) Cd–N bond lengths. Both Cd–Cl bond lengths are 2.73 Å. In the third Cd2+ site, Cd2+ is bonded to three N+2.60-, one O2-, and two Cl1- atoms to form corner-sharing CdN3Cl2O octahedra. The corner-sharing octahedral tilt angles are 90°. There are two shorter (2.32 Å) and one longer (2.53 Å) Cd–N bond lengths. The Cd–O bond length is 2.33 Å. There are one shorter (2.64 Å) and one longer (2.75 Å) Cd–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.32–1.40 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. There are ten inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the third N+2.60- site, N+2.60- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.60- site, N+2.60- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the seventh N+2.60- site, N+2.60- is bonded in a 1-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. In the eighth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. In the ninth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. In the tenth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. There are nine 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(Cl2O)2 by Materials Project

Re(OCl2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Re(OCl2)2 clusters. Re is bonded in a 6-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.24–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re and one Cl atom. The O–Cl bond length is 2.33 Å. In the second O site, O is bonded in a single-bond geometry to one Re atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Re and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mn(Cl2O)2 by Materials Project

Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.26 Å) and one longer (3.76 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–3.82 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.72 Å. All Mn–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to two equivalent Cs and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN5(Cl2O)3 by Materials Project

IrCl6(N2)2NO3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules, three nitric acid molecules, and three IrCl6 clusters. In each IrCl6 cluster, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. All Ir–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuN2(Cl2O)2 by Materials Project

CuCl4O2N2 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four ammonia molecules and two CuCl4O2 clusters. In each CuCl4O2 cluster, Cu2+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.81 Å. All Cu–Cl bond lengths are 2.42 Å. O2- is bonded in a single-bond geometry to one Cu2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaP2H44C14N7(Cl2O)2 by Materials Project

LaC14P2N7H44(OCl2)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four LaC14P2N7H44(OCl2)2 clusters. La3+ is bonded to two O2- and four Cl1- atoms to form LaCl4O2 octahedra that share corners with two PN3O tetrahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) La–O bond lengths. There are a spread of La–Cl bond distances ranging from 2.76–2.91 Å. There are fourteen inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the seventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the eighth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the tenth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the eleventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the twelfth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the thirteenth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourteenth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one O2- atom to form PN3O tetrahedra that share a cornercorner with one LaCl4O2 octahedra and corners with six CH3N tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of P–N bond distances ranging from 1.65–1.67 Å. The P–O bond length is 1.52 Å. In the second P5+ site, P5+ is bonded to three N3- and one O2- atom to form PN3O tetrahedra that share a cornercorner with one LaCl4O2 octahedra and corners with six CH3N tetrahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.65 Å) and two longer (1.66 Å) P–N bond length. The P–O bond length is 1.52 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. There are forty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the forty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the forty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the forty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one La3+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2C5(Cl2O)2 by Materials Project

Ni2C2O2Cl(CCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve chloromethane molecules and four Ni2C2O2Cl clusters. In two of the Ni2C2O2Cl clusters, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.79 Å. The Ni–Cl bond length is 2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. There are two inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Cl1- is bonded in a bent 120 degrees geometry to two Ni2+ atoms. In two of the Ni2C2O2Cl clusters, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted water-like geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. There are two inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Cl1- is bonded in a bent 120 degrees geometry to two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCrH22N6(Cl2O)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 KAu(Cl2O)2 by Materials Project

KAu(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.84 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.68 Å. Au is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.39 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent K and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one K and one Au atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Au atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one K and one Au atom. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Au and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cu(Cl2O)2 by Materials Project

Rb2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.41 Å) and four longer (3.42 Å) Rb–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Cu–O bond lengths are 1.76 Å. There are two shorter (2.22 Å) and two longer (2.91 Å) Cu–Cl bond lengths. O is bonded in a single-bond geometry to one Cu atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Cu atom. In the second Cl site, Cl is bonded to four equivalent Rb and one Cu atom to form a mixture of corner and edge-sharing ClRb4Cu square pyramids.

36 MATERIALS SCIENCE↗