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DOE OSTI2020

Materials Data on Ba2Cu3(BrO2)2 by Materials Project

Ba2Cu3O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.84 Å. All Ba–Br bond lengths are 3.32 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent BrBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent BrBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent BrBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3(BrO2)2 by Materials Project

Sr2Cu3O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.65 Å. All Sr–Br bond lengths are 3.21 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. O2- is bonded to two equivalent Sr2+ and three Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with eight equivalent BrSr4 tetrahedra, corners with three equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr2Cu3 trigonal bipyramids. Br1- is bonded to four equivalent Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with four equivalent BrSr4 tetrahedra, corners with sixteen equivalent OSr2Cu3 trigonal bipyramids, and edges with four equivalent BrSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(BrO2)2 by Materials Project

Hg5(O2Br)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Hg–O bond lengths are 2.13 Å. There are a spread of Hg–Br bond distances ranging from 3.06–3.25 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.09 Å) and two longer (2.82 Å) Hg–O bond lengths. Both Hg–Br bond lengths are 3.39 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Hg–O bond lengths are 2.34 Å. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH8(BrO2)2 by Materials Project

MnH8(O2Br)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four manganese(ii) bromide tetrahydrate molecules. Mn2+ is bonded in an octahedral geometry to four O2- and two Br1- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Mn–Br bond lengths. There are eight 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 O2- atom. The H–O bond length is 1.00 Å. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cu2(BrO2)2 by Materials Project

Ca3Cu2O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca3Cu2O4Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.48 Å. All Ca–Br bond lengths are 3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- and one Br1- atom. All Cu–O bond lengths are 1.94 Å. The Cu–Br bond length is 3.02 Å. O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7Te4(BrO2)6 by Materials Project

Co7(TeO3)4Br6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.80 Å) Co–Br bond lengths. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. There are one shorter (2.56 Å) and one longer (2.81 Å) Co–Br bond lengths. In the sixth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the seventh Co2+ site, Co2+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing CoBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.77 Å. In the eighth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.65 Å. In the ninth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.57 Å) and one longer (3.08 Å) Co–Br bond lengths. In the tenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the eleventh Co2+ site, Co2+ is bonded in a distorted linear geometry to two O2- and four Br1- atoms. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.80 Å. In the twelfth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.67 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fourteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.06 Å) Co–Br bond lengths. There are eight inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. The Te–Br bond length is 3.47 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. The Te–Br bond length is 3.47 Å. In the third 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 1.90–2.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. The Te–Br bond length is 3.48 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. The Te–Br bond length is 3.46 Å. In the sixth 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 1.88–1.92 Å. In the seventh 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 1.88–1.92 Å. In the eighth 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 1.90–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WC4(BrO2)2 by Materials Project

WCOBr2(CO)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules and one WCOBr2 cluster. In the WCOBr2 cluster, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.68 Å) and two longer (2.78 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.69 Å) and two longer (2.78 Å) W–Br bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to 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 C2+ and one Br1- atom. The O–Br bond length is 3.31 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.30 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHgH16(BrO2)4 by Materials Project

Ca(H2O)8HgBr4 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight Ca(H2O)8 clusters and eight HgBr4 clusters. In each Ca(H2O)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.58 Å. There are eight 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 O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth 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 fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In each HgBr4 cluster, Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.68 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3(BrO2)2 by Materials Project

LiBi3(O2Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.33 Å) and two longer (3.40 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.45–3.50 Å. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg(BrO2)3 by Materials Project

CsMg(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.45 Å) Cs–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.07 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.95 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br3+ atom. The O–Br bond length is 1.70 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cd(BrO2)6 by Materials Project

(CaO5Br2)2Cd(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Cd(OBr)2 clusters and two CaO5Br2 ribbons oriented in the (1, 1, 0) direction. In each Cd(OBr)2 cluster, Cd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.13 Å. O2- is bonded in a water-like geometry to one Cd2+ and one Br3+ atom. The O–Br bond length is 1.83 Å. Br3+ is bonded in a single-bond geometry to one O2- atom. In each CaO5Br2 ribbon, Ca2+ is bonded to five O2- atoms to form distorted edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.73 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Br3+ atom. The O–Br bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.72 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms. In the fourth Br site, Br is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd and two Br atoms. There are one shorter (1.82 Å) and one longer (2.47 Å) O–Br bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.77 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.85 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one Cd and two Br atoms. There are one shorter (1.83 Å) and one longer (2.38 Å) O–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a distorted single-bond geometry to one O atom. In the third Br site, Br is bonded in a single-bond geometry to one O atom. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(BrO2)3 by Materials Project

Dy(O2Br)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Dy(O2Br)3 sheet oriented in the (0, 1, 0) direction. Dy3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Br3+ atom. The O–Br bond length is 1.74 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one Br3+ atom. The O–Br bond length is 1.77 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNi(BrO2)3 by Materials Project

KNi(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.97 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (2.00 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.94 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one Br3+ atom. The O–Br bond length is 1.71 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH8(BrO2)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 MoH12C4S2(BrO2)2 by Materials Project

MoS2(O2Br)2(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four MoS2(O2Br)2 clusters. In each MoS2(O2Br)2 cluster, Mo2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.26 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Mo–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one S2- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BrO2)3 by Materials Project

PrO4Br3O2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two PrO4Br3 ribbons oriented in the (1, 0, 0) direction. In each PrO4Br3 ribbon, Pr3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.24 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗