cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738523
title: Materials Data on Cs3ReO5 by Materials Project

description: Cs3ReO5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. In the third Cs1+ site, Cs1+ is bonded to five O2- atoms to form CsO5 square pyramids that share corners with five equivalent ReO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.12 Å. Re7+ is bonded to five O2- atoms to form distorted ReO5 trigonal bipyramids that share corners with five equivalent CsO5 square pyramids. There is one shorter (1.80 Å) and four longer (1.86 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom.
DOI: 10.17188/1738524
title: Materials Data on Sr3CaTi4O12 by Materials Project

description: Sr3CaTi4O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.01 Å. Ca2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–3.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms.
DOI: 10.17188/1738525
title: Materials Data on Pr2Bi by Materials Project

description: Pr2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Pr–Pr bond lengths are 3.30 Å. All Pr–Bi bond lengths are 3.45 Å. In the second Pr site, Pr is bonded to five equivalent Bi atoms to form a mixture of distorted corner and edge-sharing PrBi5 square pyramids. There are one shorter (3.34 Å) and four longer (3.38 Å) Pr–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1738526
title: Materials Data on LiV2OF5 by Materials Project

description: 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
DOI: 10.17188/1738527
title: Materials Data on LiCo2C2O7 by Materials Project

description: 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
DOI: 10.15468/vqwht4
title: Revalidation of Vareuptychia Forster, 1964, description of Vanima gen. nov., and notes on Euptychia cleophes Godman & Salvin, 1889 (Lepidoptera: Nymphalidae Satyrinae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Zacca, Thamara, Casagrande, Mirna M., Mielke, Olaf H. H., Huertas, Blanca, Espeland, Marianne, Freitas, André V. L., Willmott, Keith R., Nakahara, Shinichi, Lamas, Gerardo (2020): Revalidation of Vareuptychia Forster, 1964, description of Vanima gen. nov., and notes on Euptychia cleophes Godman & Salvin, 1889 (Lepidoptera: Nymphalidae Satyrinae). Zootaxa 4858 (1): 1-34, DOI: https://doi.org/10.11646/zootaxa.4858.1.1
DOI: 10.17188/1738528
title: Materials Data on GdInPt4 by Materials Project

description: GdPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Gd–Pt bond lengths are 3.19 Å. Pt1- is bonded to three equivalent Gd3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of corner, edge, and face-sharing PtGd3In3Pt6 cuboctahedra. There are three shorter (2.71 Å) and three longer (2.73 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.18 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.
DOI: 10.17188/1738529
title: Materials Data on CoO2 by Materials Project

description: 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
DOI: 10.17188/1738530
title: Materials Data on Li9V6(P8O29)2 by Materials Project

description: 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
DOI: 10.17188/1738531
title: Materials Data on ClO5 by Materials Project

description: O2(ClO4)2 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four water molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1738532
title: Materials Data on NdSmTl2 by Materials Project

description: SmNdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.37 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Nd–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Nd atoms.
DOI: 10.17188/1738533
title: Materials Data on LaCeSbS5Br by Materials Project

description: CeLaSbS5Br crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to seven S2- and three equivalent Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.93–3.11 Å. There are two shorter (3.39 Å) and one longer (3.40 Å) Ce–Br bond lengths. La3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of La–S bond distances ranging from 3.01–3.05 Å. The La–Br bond length is 3.10 Å. Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.10 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ce3+, two equivalent La3+, and one S2- atom to form distorted SLa2CeS tetrahedra that share corners with two equivalent SLa2CeS tetrahedra and corners with five equivalent SLa2CeSb trigonal pyramids. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded to one Ce3+, two equivalent La3+, and one Sb5+ atom to form distorted SLa2CeSb trigonal pyramids that share corners with five equivalent SLa2CeS tetrahedra and corners with two equivalent SLa2CeSb trigonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ce3+, one Sb5+, and one Br1- atom. The S–Br bond length is 3.21 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent La3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+, two equivalent La3+, and two equivalent Sb5+ atoms. Br1- is bonded in a 1-coordinate geometry to three equivalent Ce3+, one La3+, and one S2- atom.
DOI: 10.17188/1738534
title: Materials Data on SrCa7Mn6Cr2O23 by Materials Project

description: 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
DOI: 10.17188/1738535
title: Materials Data on V2O5 by Materials Project

description: 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
DOI: 10.17188/1738536
title: Materials Data on Rb3Cr(HO)6 by Materials Project

description: 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
DOI: 10.17188/1738537
title: Materials Data on Cs3Te22 by Materials Project

description: Cs3Te22 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te+0.14- atoms. All Cs–Te bond lengths are 3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.13–4.37 Å. There are four inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Te+0.14- atoms. There are one shorter (2.82 Å) and one longer (2.84 Å) Te–Te bond lengths. In the second Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.46 Å) and one longer (3.48 Å) Te–Te bond lengths. In the third Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two equivalent Cs1+ and five Te+0.14- atoms. There are two shorter (3.01 Å) and one longer (3.11 Å) Te–Te bond lengths. In the fourth Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms.
DOI: 10.17188/1738538
title: Materials Data on Ca3Y3N5 by Materials Project

description: 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
DOI: 10.17188/1738539
title: Materials Data on Ag3Hg by Materials Project

description: Ag3Hg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent Hg atoms to form AgAg8Hg4 cuboctahedra that share corners with four equivalent HgAg12 cuboctahedra, corners with fourteen AgAg8Hg4 cuboctahedra, edges with six equivalent HgAg12 cuboctahedra, edges with twelve AgAg8Hg4 cuboctahedra, faces with four equivalent HgAg12 cuboctahedra, and faces with sixteen AgAg8Hg4 cuboctahedra. There are six shorter (2.97 Å) and two longer (3.05 Å) Ag–Ag bond lengths. There are two shorter (2.99 Å) and two longer (3.01 Å) Ag–Hg bond lengths. In the second Ag site, Ag is bonded to eight Ag and four equivalent Hg atoms to form AgAg8Hg4 cuboctahedra that share corners with four equivalent HgAg12 cuboctahedra, corners with fourteen AgAg8Hg4 cuboctahedra, edges with six equivalent HgAg12 cuboctahedra, edges with twelve AgAg8Hg4 cuboctahedra, faces with four equivalent HgAg12 cuboctahedra, and faces with sixteen AgAg8Hg4 cuboctahedra. Both Ag–Ag bond lengths are 2.97 Å. There are two shorter (2.99 Å) and two longer (3.01 Å) Ag–Hg bond lengths. In the third Ag site, Ag is bonded to eight Ag and four equivalent Hg atoms to form AgAg8Hg4 cuboctahedra that share corners with four equivalent HgAg12 cuboctahedra, corners with fourteen AgAg8Hg4 cuboctahedra, edges with six equivalent HgAg12 cuboctahedra, edges with twelve AgAg8Hg4 cuboctahedra, faces with four equivalent HgAg12 cuboctahedra, and faces with sixteen AgAg8Hg4 cuboctahedra. There are four shorter (2.97 Å) and two longer (3.05 Å) Ag–Ag bond lengths. There are two shorter (2.99 Å) and two longer (3.01 Å) Ag–Hg bond lengths. Hg is bonded to twelve Ag atoms to form HgAg12 cuboctahedra that share corners with six equivalent HgAg12 cuboctahedra, corners with twelve AgAg8Hg4 cuboctahedra, edges with eighteen AgAg8Hg4 cuboctahedra, faces with eight equivalent HgAg12 cuboctahedra, and faces with twelve AgAg8Hg4 cuboctahedra.
DOI: 10.17188/1738540
title: Materials Data on Sr9TmV7O28 by Materials Project

description: 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
DOI: 10.17188/1738541
title: Materials Data on V2O5 by Materials Project

description: V2O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent O2- atoms. All O–O bond lengths are 2.74 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and two equivalent O2- atoms. In the third O2- site, O2- is bonded to four equivalent V5+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids.
DOI: 10.17188/1738542
title: Materials Data on Tb3Hg by Materials Project

description: Tb3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to four equivalent Hg atoms. All Tb–Hg bond lengths are 3.41 Å. Hg is bonded to twelve equivalent Tb atoms to form a mixture of face and corner-sharing HgTb12 cuboctahedra.
DOI: 10.17188/1738543
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to four equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.64–3.94 Å. Mg is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.
DOI: 10.17188/1738545
title: Materials Data on NaLa by Materials Project

description: LaNa is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to six equivalent Na and six equivalent La atoms to form NaNa6La6 cuboctahedra that share corners with eighteen equivalent NaNa6La6 cuboctahedra, edges with six equivalent NaNa6La6 cuboctahedra, edges with twelve equivalent LaNa6La6 cuboctahedra, faces with eight equivalent NaNa6La6 cuboctahedra, and faces with twelve equivalent LaNa6La6 cuboctahedra. All Na–Na bond lengths are 3.61 Å. All Na–La bond lengths are 3.85 Å. La is bonded to six equivalent Na and six equivalent La atoms to form LaNa6La6 cuboctahedra that share corners with eighteen equivalent LaNa6La6 cuboctahedra, edges with six equivalent LaNa6La6 cuboctahedra, edges with twelve equivalent NaNa6La6 cuboctahedra, faces with eight equivalent LaNa6La6 cuboctahedra, and faces with twelve equivalent NaNa6La6 cuboctahedra. All La–La bond lengths are 3.61 Å.
DOI: 10.17188/1738546
title: Materials Data on LaPrMn2O6 by Materials Project

description: PrLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.76 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Mn–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OPr2Mn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OLa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, one La3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+, two equivalent La3+, and two equivalent Mn3+ atoms.
DOI: 10.17188/1738547
title: Materials Data on Te2MoWSeS by Materials Project

description: (WTe2)2MoSe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1738548
title: Materials Data on MnNF3 by Materials Project

description: (MnF3)2N2 is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one MnF3 framework. In the MnF3 framework, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Mn–F bond distances ranging from 1.89–2.15 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1738549
title: Materials Data on DySnGe by Materials Project

description: DySnGe is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to four equivalent Sn and six equivalent Ge atoms. There are two shorter (3.27 Å) and two longer (3.31 Å) Dy–Sn bond lengths. There are four shorter (3.03 Å) and two longer (3.22 Å) Dy–Ge bond lengths. Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 2.96 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å.
DOI: 10.17188/1738551
title: Materials Data on CaMn5O7 by Materials Project

description: 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
DOI: 10.17188/1738552
title: Materials Data on Tb4Mo4O11 by Materials Project

description: 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
DOI: 10.17188/1738555
title: Materials Data on TiCuB by Materials Project

description: TiCuB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded to four equivalent B3- atoms to form TiB4 tetrahedra that share corners with four equivalent CuB4 tetrahedra, corners with twelve equivalent TiB4 tetrahedra, and edges with six equivalent CuB4 tetrahedra. All Ti–B bond lengths are 2.27 Å. Cu1+ is bonded to four equivalent B3- atoms to form distorted CuB4 tetrahedra that share corners with four equivalent TiB4 tetrahedra, corners with twelve equivalent CuB4 tetrahedra, and edges with six equivalent TiB4 tetrahedra. All Cu–B bond lengths are 2.27 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Cu1+ atoms.