cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266041
title: Materials Data on CsBa2Br5 by Materials Project

description: CsBa2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.20 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.33–3.47 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.24–3.40 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and three Ba2+ atoms to form distorted BrCs2Ba3 square pyramids that share corners with four equivalent BrCs2Ba3 square pyramids, corners with four equivalent BrBa4 tetrahedra, edges with three BrCs2Ba3 square pyramids, an edgeedge with one BrBa4 tetrahedra, and a faceface with one BrCs2Ba3 square pyramid. In the second Br1- site, Br1- is bonded to two equivalent Cs1+ and three Ba2+ atoms to form distorted BrCs2Ba3 square pyramids that share corners with eight BrCs2Ba3 square pyramids, corners with two equivalent BrBa4 tetrahedra, an edgeedge with one BrCs2Ba3 square pyramid, edges with two equivalent BrBa4 tetrahedra, and a faceface with one BrCs2Ba3 square pyramid. In the third Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with six BrCs2Ba3 square pyramids, corners with two equivalent BrBa4 tetrahedra, edges with three BrCs2Ba3 square pyramids, and an edgeedge with one BrBa4 tetrahedra. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ba2+ atoms.
DOI: 10.17188/1266043
title: Materials Data on Al3Pb5F19 by Materials Project

description: Pb5Al3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.81–1.93 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.37–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Al3+ and three equivalent Pb2+ atoms.
DOI: 10.17188/1266044
title: Materials Data on K4Ti3S14 by Materials Project

description: K4Ti3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of K–S bond distances ranging from 3.18–3.72 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to ten S+1.14- atoms. There are a spread of K–S bond distances ranging from 3.24–3.94 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.14- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid and a faceface with one TiS8 hexagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.30–2.68 Å. In the second Ti4+ site, Ti4+ is bonded to eight S+1.14- atoms to form distorted face-sharing TiS8 hexagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent K1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the second S+1.14- site, S+1.14- is bonded in a 5-coordinate geometry to two K1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three K1+ and two Ti4+ atoms. In the fourth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three K1+, one Ti4+, and one S+1.14- atom. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 5-coordinate geometry to three K1+, one Ti4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1266045
title: Materials Data on Cs3Cr2I9 by Materials Project

description: Cs3Cr2I9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 4.06–4.44 Å. Cr3+ is bonded to six I1- atoms to form face-sharing CrI6 octahedra. There are three shorter (2.70 Å) and three longer (2.81 Å) Cr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Cr3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1266046
title: Materials Data on TaPO5 by Materials Project

description: TaOPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.91–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ta5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom.
DOI: 10.17188/1266047
title: Materials Data on Cs3Mo2Cl9 by Materials Project

description: Cs3Mo2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.79 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.66–4.00 Å. Mo3+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo3+ atom.
DOI: 10.17188/1266048
title: Materials Data on Ba3YbRu2O9 by Materials Project

description: Ba3YbRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent YbO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.96 Å) and six longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YbO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.91–3.08 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–O bond lengths are 2.25 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.93 Å) and three longer (2.06 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Ru+4.50+ atom.
DOI: 10.17188/1266049
title: Materials Data on Rb3Nb2S11 by Materials Project

description: Rb3Nb2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.79 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Rb–S bond distances ranging from 3.36–4.04 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.79 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–3.02 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–2.98 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Rb1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two Nb5+, and one S+1.18- atom. In the third S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb5+ atoms. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and two Nb5+ atoms. In the seventh S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the ninth S+1.18- site, S+1.18- is bonded in a 5-coordinate geometry to three Rb1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the tenth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one S+1.18- atom.
DOI: 10.17188/1266051
title: Materials Data on MgGeH12(OF)6 by Materials Project

description: Mg(H2O)6GeF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and two GeF6 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. All Ge–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1266052
title: Materials Data on CsS2N(O2F)2 by Materials Project

description: (CsS2(O2F)2)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one CsS2(O2F)2 framework. In the CsS2(O2F)2 framework, Cs1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.32 Å. Both Cs–F bond lengths are 3.49 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.64 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. The S–F bond length is 1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one S2+ atom.
DOI: 10.17188/1266053
title: Materials Data on Ni4(Bi4I)3 by Materials Project

description: Ni4(Bi4I)3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ni4(Bi4I)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. Both Ni–Ni bond lengths are 2.56 Å. There are a spread of Ni–Bi bond distances ranging from 2.73–2.83 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. There are a spread of Ni–Bi bond distances ranging from 2.70–2.81 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Ni atom. In the second Bi site, Bi is bonded in a 2-coordinate geometry to one Ni and one I atom. The Bi–I bond length is 3.50 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three Ni atoms. In the fourth Bi site, Bi is bonded in a 3-coordinate geometry to three Ni and one I atom. The Bi–I bond length is 3.61 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to three Ni and one I atom. The Bi–I bond length is 3.37 Å. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Ni atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Bi atoms. In the second I site, I is bonded in a distorted linear geometry to two equivalent Bi atoms.
DOI: 10.17188/1266054
title: Materials Data on Cs2WBr6 by Materials Project

description: Cs2WBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent WBr6 octahedra. All Cs–Br bond lengths are 3.94 Å. W4+ is bonded to six equivalent Br1- atoms to form WBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All W–Br bond lengths are 2.56 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one W4+ atom.
DOI: 10.17188/1266055
title: Materials Data on TiCu2Te3 by Materials Project

description: Cu2TiTe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form distorted TiTe6 octahedra that share corners with nine CuTe4 tetrahedra, edges with four equivalent TiTe6 octahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.66–3.03 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with seven equivalent TiTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Cu–Te bond distances ranging from 2.61–2.68 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent TiTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–Te bond distances ranging from 2.57–2.67 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ti4+ and three equivalent Cu1+ atoms. In the second Te2- site, Te2- is bonded to one Ti4+ and three Cu1+ atoms to form distorted corner-sharing TeTiCu3 tetrahedra. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1266081
title: Materials Data on Te2MoCl12 by Materials Project

description: MoTe2Cl12 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three MoTe2Cl12 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share edges with three equivalent TeCl6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Mo–Cl bond lengths. In the second Mo4+ site, Mo4+ is bonded to six equivalent Cl1- atoms to form MoCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Mo–Cl bond lengths are 2.39 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share a cornercorner with one MoCl6 octahedra and an edgeedge with one MoCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–Cl bond distances ranging from 2.36–3.00 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Mo4+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Mo4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.