cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266557
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TaSe2 sheet oriented in the (1, 1, 1) direction. there are seven inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.66 Å. In the second Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the third Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fourth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fifth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.77 Å. In the sixth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.76 Å. In the seventh Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.76 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.
DOI: 10.17188/1266558
title: Materials Data on Ca6Ag16N by Materials Project

description: Ca6Ag16N crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ca is bonded in a single-bond geometry to twelve Ag and one N atom. There are a spread of Ca–Ag bond distances ranging from 3.24–3.56 Å. The Ca–N bond length is 2.53 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to four equivalent Ca and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–3.03 Å. In the second Ag site, Ag is bonded to six equivalent Ca and six equivalent Ag atoms to form AgCa6Ag6 cuboctahedra that share corners with six equivalent AgCa6Ag6 cuboctahedra, faces with six equivalent AgCa6Ag6 cuboctahedra, and faces with two equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share faces with eight equivalent AgCa6Ag6 cuboctahedra.
DOI: 10.17188/1266559
title: Materials Data on RbCuC2 by Materials Project

description: RbCuC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Rb–C bond lengths are 3.31 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Rb–C bond lengths are 3.31 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two C1- atoms. Both Cu–C bond lengths are 1.84 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two C1- atoms. Both Cu–C bond lengths are 1.84 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted linear geometry to four Rb1+, one Cu1+, and one C1- atom. The C–C bond length is 1.25 Å. In the second C1- site, C1- is bonded in a distorted linear geometry to four Rb1+, one Cu1+, and one C1- atom. The C–C bond length is 1.25 Å. In the third C1- site, C1- is bonded in a distorted linear geometry to four Rb1+, one Cu1+, and one C1- atom.
DOI: 10.17188/1266560
title: Materials Data on Rb2U3(TeO7)2 by Materials Project

description: Rb2U3(TeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.08 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.85–2.34 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom.
DOI: 10.17188/1266561
title: Materials Data on La9(SbO)5 by Materials Project

description: La9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La+2.78+ sites. In the first La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are four shorter (3.34 Å) and one longer (3.39 Å) La–Sb bond lengths. The La–O bond length is 2.41 Å. In the second La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.30–3.37 Å. The La–O bond length is 2.39 Å. In the third La+2.78+ site, La+2.78+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and four O2- atoms. There are one shorter (3.47 Å) and one longer (3.55 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five La+2.78+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent OLa4 tetrahedra and a cornercorner with one OLa5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La+2.78+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five La+2.78+ atoms to form distorted OLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La+2.78+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, a cornercorner with one OLa5 trigonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one OLa5 trigonal bipyramid.
DOI: 10.17188/1266562
title: Materials Data on NaPr2RuO6 by Materials Project

description: NaPr2RuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Na–O bond distances ranging from 2.29–2.34 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.93 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Pr3+, and one Ru5+ atom to form distorted corner-sharing ONaPr2Ru trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ru5+ atom.
DOI: 10.17188/1266563
title: Materials Data on Ho2Te4O11 by Materials Project

description: Ho2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.57 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom.
DOI: 10.17188/1266564
title: Materials Data on Gd2Te4O11 by Materials Project

description: Gd2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.63 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Te4+ atom.
DOI: 10.17188/1266566
title: Materials Data on Bi14PdBr16 by Materials Project

description: Bi14PdBr16 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two bismuth molecules; one palladium molecule; and one Bi3Br4 ribbon oriented in the (0, 0, 1) direction. In the Bi3Br4 ribbon, there are six inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.53 Å. In the second Bi1+ site, Bi1+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.52 Å. In the third Bi1+ site, Bi1+ is bonded in a 1-coordinate geometry to one Br1- atom. The Bi–Br bond length is 3.60 Å. In the fourth Bi1+ site, Bi1+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.55 Å. In the fifth Bi1+ site, Bi1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Bi–Br bond distances ranging from 2.77–3.14 Å. In the sixth Bi1+ site, Bi1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Bi–Br bond distances ranging from 2.75–3.20 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi1+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Bi1+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Bi1+ atoms. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi1+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Bi1+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to two Bi1+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to three Bi1+ atoms.
DOI: 10.17188/1266569
title: Materials Data on SrIn2Rh by Materials Project

description: SrRhIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to three equivalent Rh and ten equivalent In atoms. There are one shorter (3.06 Å) and two longer (3.30 Å) Sr–Rh bond lengths. There are a spread of Sr–In bond distances ranging from 3.47–3.61 Å. Rh is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent In atoms. There are four shorter (2.81 Å) and two longer (2.83 Å) Rh–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Rh atoms.
DOI: 10.17188/1266570
title: Materials Data on CsPH3O4F by Materials Project

description: CsPH3O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+, five O2-, and three equivalent F1- atoms. The Cs–H bond length is 3.25 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.46 Å. There are a spread of Cs–F bond distances ranging from 3.06–3.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one Cs1+, one O2-, and one F1- atom. The H–O bond length is 1.32 Å. The H–F bond length is 1.06 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, one P5+, and two H1+ atoms. F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one H1+ atom.
DOI: 10.17188/1266571
title: Materials Data on K3Nb2AsSe11 by Materials Project

description: K3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to ten Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.33–4.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.75 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.83 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.37–2.95 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.38–2.90 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three K1+, one Nb5+, and one As3+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one K1+, one Nb5+, and one As3+ atom. In the fourth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the fifth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.40 Å. In the sixth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three K1+ and two Nb5+ atoms. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to one K1+, two Nb5+, and one Se+1.45- atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one Se+1.45- atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one As3+ atom.
DOI: 10.17188/1266572
title: Materials Data on Cs2Si2Se5 by Materials Project

description: Cs2Si2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.33 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.21–2.33 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.20–2.34 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Si4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two Si4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Si4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1266574
title: Materials Data on Cu3As4H18C8Br3(NO2)2 by Materials Project

description: (CH3)2Cu3C6As4H12Br3(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight methane molecules and two Cu3C6As4H12Br3(NO2)2 sheets oriented in the (0, 1, 0) direction. In each Cu3C6As4H12Br3(NO2)2 sheet, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent As3- and two equivalent Br1- atoms to form corner-sharing CuAs2Br2 tetrahedra. Both Cu–As bond lengths are 2.38 Å. Both Cu–Br bond lengths are 2.48 Å. In the second Cu1+ site, Cu1+ is bonded to one As3-, one N3-, and two Br1- atoms to form distorted corner-sharing CuAsBr2N tetrahedra. The Cu–As bond length is 2.35 Å. The Cu–N bond length is 1.91 Å. There are one shorter (2.51 Å) and one longer (2.54 Å) Cu–Br bond lengths. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C1+ site, C1+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C1+, and two O2- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) As–O bond length. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C1+, and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Cu1+ atoms.