cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277666
title: Materials Data on Li3Al(BO3)2 by Materials Project

description: Li3AlB2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share a cornercorner with one OLi2AlB tetrahedra, corners with three equivalent OLi3B trigonal pyramids, and an edgeedge with one OLi3B tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Al3+, and one B3+ atom to form corner-sharing OLi2AlB tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.
DOI: 10.17188/1277667
title: Materials Data on ErNi2B2C by Materials Project

description: ErNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Er–C bond lengths are 2.48 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CEr4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Er3+ and two equivalent B3- atoms to form distorted CEr4B2 octahedra that share corners with four equivalent CEr4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CEr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277668
title: Materials Data on MnAs by Materials Project

description: MnAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing MnAs6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mn–As bond lengths are 2.52 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Mn3+ atoms.
DOI: 10.17188/1277669
title: Materials Data on Ba3Nb6(Si2O13)2 by Materials Project

description: Ba3Nb6Si4O26 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–3.19 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Nb5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1277671
title: Materials Data on NdNi2B2C by Materials Project

description: NdNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Nd–C bond lengths are 2.61 Å. Ni1+ is bonded to four equivalent B atoms to form NiB4 tetrahedra that share corners with four equivalent CNd4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Ni–B bond lengths are 2.10 Å. B is bonded in a distorted single-bond geometry to four equivalent Ni1+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded to four equivalent Nd2+ and two equivalent B atoms to form distorted CNd4B2 octahedra that share corners with four equivalent CNd4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CNd4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277672
title: Materials Data on BaV6O11 by Materials Project

description: BaV6O11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.00 Å. There are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of V–O bond distances ranging from 1.88–2.25 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 2.01–2.08 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–O bond distances ranging from 1.95–2.03 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.01 Å) and two longer (2.12 Å) V–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms.
DOI: 10.17188/1277673
title: Materials Data on BiBr3 by Materials Project

description: BiBr3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiBr3 sheet oriented in the (1, 0, 0) direction. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.73–3.59 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1277674
title: Materials Data on CeBiS2O by Materials Project

description: CeOBiS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ce–S bond lengths are 3.12 Å. All Ce–O bond lengths are 2.36 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with four equivalent OCe4S4 tetrahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–S bond distances ranging from 2.59–3.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ce3+, one Bi3+, and four equivalent O2- atoms. All S–O bond lengths are 3.22 Å. In the second S2- site, S2- is bonded to five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SBi5 square pyramids. O2- is bonded to four equivalent Ce3+ and four equivalent S2- atoms to form OCe4S4 tetrahedra that share corners with four equivalent BiS6 octahedra, edges with four equivalent OCe4S4 tetrahedra, and faces with four equivalent OCe4S4 tetrahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1277675
title: Materials Data on BiSeCl by Materials Project

description: BiSeCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded to three equivalent Se2- and three equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing BiSe3Cl3 octahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (2.75 Å) and two longer (2.88 Å) Bi–Se bond lengths. There are two shorter (2.92 Å) and one longer (3.30 Å) Bi–Cl bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Cl1- is bonded in a 2-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1277676
title: Materials Data on Pr2Ta3(SeO4)2 by Materials Project

description: Pr2Ta3Se2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.53–2.61 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.96 Å) and one longer (3.07 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.50–2.64 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.38 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.76 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ta+4.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta+4.67+ atoms.
DOI: 10.17188/1277677
title: Materials Data on Ag2S by Materials Project

description: Ag2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.47 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.79 Å. S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1277678
title: Materials Data on Mn2As by Materials Project

description: Mn2As crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five equivalent As atoms. There are one shorter (2.44 Å) and four longer (2.62 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent As atoms. All Mn–As bond lengths are 2.45 Å. As is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1277679
title: Materials Data on Gd(CoB)2 by Materials Project

description: GdCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Gd–B bond lengths are 2.92 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1277680
title: Materials Data on LaGeAu by Materials Project

description: LaAuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La is bonded to six equivalent Au and six equivalent Ge atoms to form a mixture of edge and face-sharing LaGe6Au6 cuboctahedra. There are three shorter (3.28 Å) and three longer (3.38 Å) La–Au bond lengths. There are three shorter (3.24 Å) and three longer (3.43 Å) La–Ge bond lengths. Au is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Ge atoms. All Au–Ge bond lengths are 2.64 Å. Ge is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Au atoms.
DOI: 10.17188/1277681
title: Materials Data on Ce(NiAs)2 by Materials Project

description: CeNi2As2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.10 Å) and four longer (3.12 Å) Ce–As bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.31 Å) and four longer (2.33 Å) Ni–As bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.39 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Ni+1.50+ atoms.
DOI: 10.5281/zenodo.4480331
title: Predicting Photosynthetic Capacity in Tobacco (Nicotiana tabacum) Using Shortwave Infrared Spectral Reflectance

description: These files contains the data used for analysis in the (currently under-review) publication "<strong>Predicting Photosynthetic Capacity in Tobacco (</strong><strong><em>Nicotiana tabacum</em></strong><strong>) Using Shortwave Infrared Spectral Reflectance" </strong> in the Journal of Experimental Botany.
DOI: 10.17188/1277682
title: Materials Data on CeSnRu by Materials Project

description: CeRuSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.53 Å) and one longer (2.70 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.45–3.52 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.55 Å) and one longer (2.69 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.52 Å. In the third Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.45 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.57 Å. In the fourth Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.44 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.57 Å. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.69 Å) and one longer (2.86 Å) Ru–Sn bond lengths. In the second Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.68 Å) and one longer (2.84 Å) Ru–Sn bond lengths. In the third Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.70 Å) and one longer (2.87 Å) Ru–Sn bond lengths. In the fourth Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.68 Å) and one longer (2.84 Å) Ru–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. There are one shorter (3.09 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. There are one shorter (3.09 Å) and one longer (3.27 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms.
DOI: 10.17188/1277683
title: Materials Data on Cs2CoF6 by Materials Project

description: Cs2CoF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CoF6 octahedra. All Cs–F bond lengths are 3.23 Å. Co4+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Co–F bond lengths are 1.82 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Co4+ atom.
DOI: 10.5281/zenodo.4480330
title: Predicting Photosynthetic Capacity in Tobacco (Nicotiana tabacum) Using Shortwave Infrared Spectral Reflectance

description: These files contains the data used for analysis in the (currently under-review) publication "<strong>Predicting Photosynthetic Capacity in Tobacco (</strong><strong><em>Nicotiana tabacum</em></strong><strong>) Using Shortwave Infrared Spectral Reflectance" </strong> in the Journal of Experimental Botany.
DOI: 10.17188/1277684
title: Materials Data on Zr(InBr3)2 by Materials Project

description: Zr(InBr3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) Zr–Br bond lengths. In the second Zr2+ site, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. All Zr–Br bond lengths are 2.65 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are three shorter (3.52 Å) and one longer (3.53 Å) In–Br bond lengths. In the second In2+ site, In2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.51–3.54 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms.