cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204175
title: Materials Data on TiNb3O6 by Materials Project

description: TiNb3O6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO5 square pyramids and edges with six equivalent NbO5 square pyramids. There are three shorter (1.89 Å) and three longer (2.14 Å) Ti–O bond lengths. Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with six equivalent NbO5 square pyramids, edges with two equivalent TiO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 2.07–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three equivalent Nb+2.67+ atoms.
DOI: 10.17188/1204176
title: Materials Data on Na4GeO4 by Materials Project

description: Na4GeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, edges with five NaO5 square pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one GeO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, edges with five NaO5 square pyramids, and edges with two equivalent GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.40 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent GeO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ge octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the second O2- site, O2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of corner and edge-sharing ONa5Ge octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the third O2- site, O2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ge octahedra. The corner-sharing octahedra tilt angles range from 13–15°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ge4+ atom.
DOI: 10.17188/1204177
title: Materials Data on CS3N by Materials Project

description: CNS3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 60583-09-7 molecules. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted linear geometry to one N3+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. In the second C3+ site, C3+ is bonded in a distorted linear geometry to one N3+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one C3+ atom. In the second N3+ site, N3+ is bonded in a single-bond geometry to one C3+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to one C3+ and one S2- atom. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.04 Å. In the fifth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.10 Å. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one C3+ and one S2- atom.
DOI: 10.17188/1204178
title: Materials Data on BaSi7N10 by Materials Project

description: BaSi7N10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to thirteen N3- atoms. There are a spread of Ba–N bond distances ranging from 2.90–3.56 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Si–N bond length. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.77 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Si4+ atoms.
DOI: 10.17188/1204179
title: Materials Data on Cs(SO2)2 by Materials Project

description: Cs(SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to two equivalent S and eight O atoms. Both Cs–S bond lengths are 3.84 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.56 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.67 Å. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.46 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to one S and three O atoms. The S–S bond length is 2.14 Å. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S site, S is bonded in a 4-coordinate geometry to two equivalent Cs and two S atoms. The S–S bond length is 2.16 Å. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one S and three O atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to three Cs and one S atom. In the eighth O site, O is bonded in a single-bond geometry to two Cs and one S atom.
DOI: 10.17188/1204180
title: Materials Data on Rb6Sn2S7 by Materials Project

description: Rb6Sn2S7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 pentagonal pyramids that share corners with two equivalent RbS6 pentagonal pyramids, a cornercorner with one SnS4 tetrahedra, and edges with three SnS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.33–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.96 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.77 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.83 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.71 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.91 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and edges with two equivalent RbS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.53 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one RbS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one RbS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.52 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to five Rb1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sn4+ atoms.
DOI: 10.17188/1204181
title: Materials Data on Hf(Te4Cl3)2 by Materials Project

description: Hf(Te2Cl3)2Hf(TeCl3)2(Te)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten tellurium molecules, one Hf(Te2Cl3)2 cluster, and one Hf(TeCl3)2 cluster. In the Hf(Te2Cl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.45–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the Hf(TeCl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1204182
title: Materials Data on Hg3PO4 by Materials Project

description: Hg3PO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg3PO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.69 Å. In the second Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.76 Å. In the third Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.87 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Hg1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom.
DOI: 10.17188/1204183
title: Materials Data on U(CrC)4 by Materials Project

description: UCr4C4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All U–C bond lengths are 2.52 Å. Cr3+ is bonded to four equivalent C4- atoms to form a mixture of corner and edge-sharing CrC4 trigonal pyramids. There is two shorter (1.95 Å) and two longer (1.96 Å) Cr–C bond length. C4- is bonded to two equivalent U4+ and four equivalent Cr3+ atoms to form a mixture of distorted corner, edge, and face-sharing CU2Cr4 octahedra. The corner-sharing octahedra tilt angles range from 0–69°.
DOI: 10.17188/1204184
title: Materials Data on Hg4P2O7 by Materials Project

description: (Hg2)2P2O7 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one (Hg2)2P2O7 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.58 Å. In the second Hg1+ site, Hg1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.63 Å) Hg–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P5+ atom.
DOI: 10.17188/1204185
title: Materials Data on Tl2Te3 by Materials Project

description: Tl2Te3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.46–3.70 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Tl3+ and three Te2- atoms. There are a spread of Te–Te bond distances ranging from 2.88–3.62 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Tl3+ and four equivalent Te2- atoms.
DOI: 10.17188/1204186
title: Materials Data on NbTeCl9 by Materials Project

description: NbTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NbTeCl9 ribbon oriented in the (1, 0, 0) direction. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Nb–Cl bond distances ranging from 2.30–2.50 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three equivalent NbCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Te–Cl bond distances ranging from 2.34–3.08 Å. There are nine 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 single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1204187
title: Materials Data on TeWBr9 by Materials Project

description: WTeBr9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two WTeBr9 clusters. W5+ is bonded to six Br1- atoms to form WBr6 octahedra that share a faceface with one TeBr6 octahedra. There are a spread of W–Br bond distances ranging from 2.44–2.61 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a faceface with one WBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.03 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one W5+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one W5+ and one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1204188
title: Materials Data on TaTeBr9 by Materials Project

description: TaTeBr9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two TaTeBr9 clusters. Ta5+ is bonded to six Br1- atoms to form TaBr6 octahedra that share a faceface with one TeBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.45–2.65 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a faceface with one TaBr6 octahedra. There are three shorter (2.55 Å) and three longer (3.03 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1204189
title: Materials Data on Ag(W3Br7)2 by Materials Project

description: Ag(W3Br7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W+2.17+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one AgBr6 octahedra and edges with four equivalent WBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent WBr5 square pyramids. All Ag–Br bond lengths are 2.91 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent W+2.17+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one W+2.17+ and one Ag1+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W+2.17+ atoms.
DOI: 10.17188/1204190
title: Materials Data on AgW3Br7 by Materials Project

description: W3AgBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.66 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. Ag1+ is bonded in a distorted trigonal planar geometry to four Br1- atoms. There are a spread of Ag–Br bond distances ranging from 2.63–3.62 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Ag1+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Ag1+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to one W2+ and one Ag1+ atom. In the sixth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three W2+ and one Ag1+ atom.