cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202746
title: Materials Data on Ta(NiTe)2 by Materials Project

description: Ta(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta(NiTe)2 sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 11-coordinate geometry to eight Ni and three Te atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.76 Å. There are two shorter (2.90 Å) and one longer (2.95 Å) Ta–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Ta, two equivalent Ni, and three Te atoms. There are one shorter (2.41 Å) and one longer (2.53 Å) Ni–Ni bond lengths. There are one shorter (2.53 Å) and two longer (2.57 Å) Ni–Te bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Ta, two equivalent Ni, and three Te atoms. There are one shorter (2.54 Å) and two longer (2.57 Å) Ni–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ta and four Ni atoms.
DOI: 10.17188/1202747
title: Materials Data on B9H11N4 by Materials Project

description: B3H5(BH)3B3N4H3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four B3H5 clusters, and four B3N4H3 clusters. In each B3H5 cluster, there are three inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+0.33+ site, B+0.33+ is bonded in a trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the third B+0.33+ site, B+0.33+ is bonded in a water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) B–H bond length. There are five inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+0.33+ atoms. In the fourth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+0.33+ atoms. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In each B3N4H3 cluster, there are three inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one N3- and one H+0.82+ atom. The B–N bond length is 1.51 Å. The B–H bond length is 1.19 Å. In the second B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.46 Å) and one longer (1.49 Å) B–N bond length. In the third B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one N3- and one H+0.82+ atom. The B–N bond length is 1.65 Å. The B–H bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three B+0.33+ and one H+0.82+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. The N–N bond length is 1.15 Å. In the third N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.22 Å. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one B+0.33+ and one N3- atom. There are three inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1202749
title: Materials Data on ZrTe2Br5 by Materials Project

description: ZrTeBr5Te crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tellurium molecules and two ZrTeBr5 ribbons oriented in the (0, 0, 1) direction. In each ZrTeBr5 ribbon, Zr3+ is bonded to six Br1- atoms to form edge-sharing ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.54–2.79 Å. Te1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both Te–Br bond lengths are 3.20 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one Te1+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Zr3+ atoms.
DOI: 10.17188/1202750
title: Materials Data on Zr2TeBr12 by Materials Project

description: Zr2TeBr12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Zr2TeBr12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share an edgeedge with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.50–2.84 Å. In the second Zr4+ site, Zr4+ is bonded to six Br1- atoms to form distorted ZrBr6 octahedra that share a cornercorner with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Br bond distances ranging from 2.50–2.88 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a cornercorner with one ZrBr6 octahedra and an edgeedge with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Te–Br bond distances ranging from 2.52–3.24 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1202751
title: Materials Data on P4SO6 by Materials Project

description: P4SO6 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4SO6 clusters. there are four inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.69 Å. In the second P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.66 Å) and one longer (1.69 Å) P–O bond length. In the third P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.69 Å. In the fourth P+3.50+ site, P+3.50+ is bonded in a distorted tetrahedral geometry to one S2- and three O2- atoms. The P–S bond length is 1.90 Å. All P–O bond lengths are 1.62 Å. S2- is bonded in a single-bond geometry to one P+3.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms.
DOI: 10.17188/1202752
title: Materials Data on Ba2Nb15O32 by Materials Project

description: Ba2Nb15O32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NbO6 octahedra, edges with three equivalent BaO12 cuboctahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent NbO5 square pyramids, and faces with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ba–O bond distances ranging from 2.98–3.18 Å. There are four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 square pyramids, and edges with three equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.96 Å) and three longer (2.10 Å) Nb–O bond lengths. In the second Nb4+ site, Nb4+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra, corners with four equivalent NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Nb–O bond distances ranging from 2.06–2.23 Å. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two NbO6 octahedra, corners with three equivalent NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent NbO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb4+ site, Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Nb–O bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Nb4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.
DOI: 10.17188/1202753
title: Materials Data on S2O5F2 by Materials Project

description: FS(O2)O(O2)SF crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of four FS(O2)O(O2)SF clusters. S6+ is bonded to three O2- and one F1- atom to form corner-sharing SO3F tetrahedra. There is two shorter (1.42 Å) and one longer (1.65 Å) S–O bond length. The S–F bond length is 1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1202754
title: Materials Data on BiS by Materials Project

description: BiS crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of two BiS ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.81–3.30 Å. In the second Bi2+ site, Bi2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.04 Å. In the third Bi2+ site, Bi2+ is bonded in a distorted single-bond geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.81–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Bi2+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five Bi2+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Bi2+ atoms.
DOI: 10.17188/1202755
title: Materials Data on NaGaBr4 by Materials Project

description: NaGaBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with four equivalent NaBr6 pentagonal pyramids, corners with two equivalent GaBr4 tetrahedra, and edges with two equivalent GaBr4 tetrahedra. There are a spread of Na–Br bond distances ranging from 3.00–3.20 Å. Ga3+ is bonded to four Br1- atoms to form GaBr4 tetrahedra that share corners with two equivalent NaBr6 pentagonal pyramids and edges with two equivalent NaBr6 pentagonal pyramids. There are a spread of Ga–Br bond distances ranging from 2.35–2.38 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Ga3+ atom.
DOI: 10.17188/1202756
title: Materials Data on Th11(Ru2C3)6 by Materials Project

description: Th11Ru12C18 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two thorium molecules and one Th5(Ru2C3)3 framework. In the Th5(Ru2C3)3 framework, there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent C4- atoms to form distorted corner-sharing ThC6 pentagonal pyramids. There are three shorter (2.74 Å) and three longer (2.88 Å) Th–C bond lengths. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight C4- atoms. There are four shorter (2.63 Å) and four longer (2.80 Å) Th–C bond lengths. Ru+2.33+ is bonded in a trigonal non-coplanar geometry to three C4- atoms. There are two shorter (1.98 Å) and one longer (2.10 Å) Ru–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 7-coordinate geometry to four equivalent Th4+, two equivalent Ru+2.33+, and one C4- atom. The C–C bond length is 1.41 Å. In the second C4- site, C4- is bonded to four Th4+ and two equivalent Ru+2.33+ atoms to form a mixture of edge and corner-sharing CTh4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–68°.
DOI: 10.17188/1202757
title: Materials Data on KGaBr4 by Materials Project

description: KGaBr4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.75 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.36 Å) and three longer (2.37 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom.
DOI: 10.17188/1202758
title: Materials Data on Ta(ICl)2 by Materials Project

description: Ta(ICl)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta(ICl)2 ribbons oriented in the (1, 0, 0) direction. Ta4+ is bonded to four I1- and two equivalent Cl1- atoms to form distorted edge-sharing TaI4Cl2 octahedra. There are two shorter (2.78 Å) and two longer (2.92 Å) Ta–I bond lengths. Both Ta–Cl bond lengths are 2.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms. Cl1- is bonded in a single-bond geometry to one Ta4+ atom.
DOI: 10.17188/1202760
title: Materials Data on Ba8Ni6N7 by Materials Project

description: Ba8Ni6N7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are two shorter (2.78 Å) and one longer (2.81 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are one shorter (2.72 Å) and two longer (2.82 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.07 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.15 Å. In the fifth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to two N atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) Ni–N bond length. In the second Ni site, Ni is bonded in a distorted linear geometry to two N atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Ni–N bond length. In the third Ni site, Ni is bonded in a linear geometry to two N atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) Ni–N bond length. There are five inequivalent N sites. In the first N site, N is bonded to four Ba and two Ni atoms to form distorted corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 16–68°. In the second N site, N is bonded in a distorted linear geometry to four Ba and two equivalent Ni atoms. In the third N site, N is bonded to six Ba atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 57–72°. In the fourth N site, N is bonded to four Ba and two equivalent Ni atoms to form distorted corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 16–72°. In the fifth N site, N is bonded to four Ba and two Ni atoms to form distorted NBa4Ni2 octahedra that share corners with six NBa4Ni2 octahedra and edges with three NBa6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°.
DOI: 10.17188/1202761
title: Materials Data on Ni(H2N)2 by Materials Project

description: NiN2H4 crystallizes in the cubic Pm-3 space group. The structure is zero-dimensional and consists of three NiN2H4 clusters. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. All Ni–N bond lengths are 1.91 Å. In the second Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. All Ni–N bond lengths are 1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ni2+ and two equivalent H1+ atoms to form distorted corner-sharing NNi2H2 tetrahedra. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded to two Ni2+ and two H1+ atoms to form distorted corner-sharing NNi2H2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to two equivalent Ni2+ and two equivalent H1+ atoms to form distorted corner-sharing NNi2H2 tetrahedra. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1202762
title: Materials Data on U2Cu4As5 by Materials Project

description: U2Cu4As5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U5+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.94 Å) and four longer (3.00 Å) U–As bond lengths. Cu+1.25+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.56 Å) Cu–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent Cu+1.25+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent As3- atoms. All As–As bond lengths are 2.82 Å.
DOI: 10.17188/1202763
title: Materials Data on SrHgO2 by Materials Project

description: SrHgO2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form edge-sharing SrO6 octahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) Sr–O bond lengths. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.00 Å. O2- is bonded to three equivalent Sr2+ and one Hg2+ atom to form a mixture of distorted corner and edge-sharing OSr3Hg tetrahedra.
DOI: 10.17188/1202764
title: Materials Data on TaTe4I by Materials Project

description: TaTe4I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ta3+ is bonded in a distorted single-bond geometry to three Te+0.50- atoms. There are a spread of Ta–Te bond distances ranging from 1.64–3.50 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a distorted single-bond geometry to one Ta3+ atom. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to three Te+0.50- and one I1- atom. There are a spread of Te–Te bond distances ranging from 2.83–3.06 Å. The Te–I bond length is 3.59 Å. In the third Te+0.50- site, Te+0.50- is bonded in a distorted single-bond geometry to two Te+0.50- and one I1- atom. The Te–Te bond length is 2.20 Å. The Te–I bond length is 2.35 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Te+0.50- atoms. I1- is bonded in a 1-coordinate geometry to two Te+0.50- atoms.