cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276520
title: Materials Data on CsTbZnSe3 by Materials Project

description: CsTbZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.97 Å. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent TbSe6 octahedra, edges with two equivalent TbSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. All Tb–Se bond lengths are 2.90 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent TbSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.59 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1276521
title: Materials Data on Cs2SiAs2 by Materials Project

description: Cs2SiAs2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–4.04 Å. Si4+ is bonded to four equivalent As3- atoms to form distorted edge-sharing SiAs4 tetrahedra. All Si–As bond lengths are 2.42 Å. As3- is bonded in a 2-coordinate geometry to six equivalent Cs1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1276522
title: Materials Data on Bi8SbAuBr9 by Materials Project

description: AuBi8SbBr9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi8SbBr9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a 6-coordinate geometry to five Bi+1.62+ and one Sb3- atom. There are one shorter (2.93 Å) and four longer (2.94 Å) Au–Bi bond lengths. The Au–Sb bond length is 2.72 Å. There are eight inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a distorted square pyramidal geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.83–3.07 Å. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.95 Å. There are a spread of Bi–Br bond distances ranging from 2.86–3.01 Å. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a distorted L-shaped geometry to one Au1- and one Br1- atom. The Bi–Br bond length is 3.42 Å. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.45 Å) and one longer (3.49 Å) Bi–Br bond lengths. In the fifth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the sixth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.40 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the seventh Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. Both Bi–Br bond lengths are 3.42 Å. In the eighth Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.84–3.03 Å. Sb3- is bonded in a distorted single-bond geometry to one Au1- and three Bi+1.62+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi+1.62+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms.
DOI: 10.17188/1276523
title: Materials Data on AlTeCl7 by Materials Project

description: AlTeCl7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two AlTeCl7 sheets oriented in the (0, 0, 1) direction. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Al–Cl bond distances ranging from 2.12–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.17 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom.
DOI: 10.17188/1276524
title: Materials Data on CsTeAu by Materials Project

description: CsAuTe crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to four equivalent Au1+ and six equivalent Te2- atoms. All Cs–Au bond lengths are 3.83 Å. There are two shorter (4.15 Å) and four longer (4.21 Å) Cs–Te bond lengths. Au1+ is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Te2- atoms. Both Au–Te bond lengths are 2.64 Å. Te2- is bonded in a 2-coordinate geometry to six equivalent Cs1+ and two equivalent Au1+ atoms.
DOI: 10.17188/1276525
title: Materials Data on Cs2Te by Materials Project

description: Cs2Te is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five equivalent Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.95–4.44 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing CsTe4 tetrahedra. There are a spread of Cs–Te bond distances ranging from 3.78–3.87 Å. Te2- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.
DOI: 10.17188/1276526
title: Materials Data on U2Te5 by Materials Project

description: U2Te5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one U2Te5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.10–3.24 Å. In the second U5+ site, U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.07–3.21 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four U5+ atoms to form a mixture of distorted corner and edge-sharing TeU4 trigonal pyramids. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U5+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U5+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent U5+ atoms. In the fifth Te2- site, Te2- is bonded to four U5+ atoms to form a mixture of distorted corner and edge-sharing TeU4 trigonal pyramids.
DOI: 10.17188/1276528
title: Materials Data on ReI3 by Materials Project

description: ReI3 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one ReI3 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a see-saw-like geometry to four I1- atoms. There are a spread of Re–I bond distances ranging from 2.60–2.77 Å. In the second Re3+ site, Re3+ is bonded to five I1- atoms to form a mixture of distorted edge and corner-sharing ReI5 square pyramids. There are a spread of Re–I bond distances ranging from 2.65–3.01 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Re3+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Re3+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to two Re3+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth I1- site, I1- is bonded in a 11-coordinate geometry to two equivalent Re3+ atoms.
DOI: 10.17188/1276529
title: Materials Data on La7Ni3 by Materials Project

description: La7Ni3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted water-like geometry to two equivalent Ni atoms. Both La–Ni bond lengths are 2.84 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All La–Ni bond lengths are 2.96 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Ni atoms. There are two shorter (2.92 Å) and one longer (3.04 Å) La–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six La atoms.
DOI: 10.17188/1276530
title: Materials Data on Tm3(CuSn)4 by Materials Project

description: Tm3Cu4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Tm–Cu bond distances ranging from 2.97–3.13 Å. There are four shorter (3.16 Å) and two longer (3.17 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to four Cu and six Sn atoms. There are two shorter (3.21 Å) and two longer (3.25 Å) Tm–Cu bond lengths. There are two shorter (2.85 Å) and four longer (3.13 Å) Tm–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.88 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.67 Å. There are a spread of Cu–Sn bond distances ranging from 2.69–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to four Tm and six Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to five Tm, two Cu, and one Sn atom. The Sn–Sn bond length is 2.73 Å.
DOI: 10.17188/1276531
title: Materials Data on Ba2ScCl7 by Materials Project

description: Ba2ScCl7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.02–3.64 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.63 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.46–2.54 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.44–2.55 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Sc3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sc3+ atom.
DOI: 10.17188/1276532
title: Materials Data on K2Ag4Se3 by Materials Project

description: K2Ag4Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.45–3.51 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.33–3.49 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.74 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Se bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.60 Å) and one longer (2.77 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to five K1+ and three Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms.
DOI: 10.17188/1276533
title: Materials Data on U2SN2 by Materials Project

description: U2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. All U–N bond lengths are 2.27 Å. All U–S bond lengths are 2.88 Å. N3- is bonded to four equivalent U4+ atoms to form NU4 tetrahedra that share corners with six equivalent SU6 octahedra, corners with six equivalent NU4 tetrahedra, edges with three equivalent SU6 octahedra, and edges with three equivalent NU4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°. S2- is bonded to six equivalent U4+ atoms to form distorted SU6 octahedra that share corners with twelve equivalent NU4 tetrahedra, edges with six equivalent SU6 octahedra, and edges with six equivalent NU4 tetrahedra.
DOI: 10.17188/1276534
title: Materials Data on Sr11(MgSi5)2 by Materials Project

description: Sr11(MgSi5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.34 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sr–Si bond distances ranging from 3.36–3.53 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.18–3.31 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.43 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Mg and six Si atoms. There are one shorter (3.44 Å) and two longer (3.50 Å) Sr–Mg bond lengths. There are a spread of Sr–Si bond distances ranging from 3.24–3.45 Å. In the sixth Sr site, Sr is bonded in a square co-planar geometry to four Si atoms. There are two shorter (3.35 Å) and two longer (3.38 Å) Sr–Si bond lengths. Mg is bonded to three equivalent Sr and four Si atoms to form a mixture of distorted edge and face-sharing MgSr3Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.81–2.94 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Si atom. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Sr, one Mg, and two Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. The Si–Si bond length is 2.47 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Sr and three equivalent Mg atoms.
DOI: 10.17188/1276535
title: Materials Data on Hg(CN)2 by Materials Project

description: Hg(CN)2 is Potassium Silver Cyanide-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to two equivalent C2+ and four equivalent N3- atoms. Both Hg–C bond lengths are 2.05 Å. There are two shorter (2.82 Å) and two longer (3.16 Å) Hg–N bond lengths. C2+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C2+ atom.
DOI: 10.17188/1276536
title: Materials Data on CsYbZnSe3 by Materials Project

description: CsYbZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.02 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.92 Å) and four longer (2.93 Å) Yb–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent YbSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.54 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Yb3+, and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Yb3+, and one Zn2+ atom.
DOI: 10.17188/1276537
title: Materials Data on Cs2MnSe2 by Materials Project

description: Cs2MnSe2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.99 Å. Mn2+ is bonded to four equivalent Se2- atoms to form edge-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.59 Å. Se2- is bonded in a 2-coordinate geometry to six equivalent Cs1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1276538
title: Materials Data on Tl10Hg3Cl16 by Materials Project

description: Tl10Hg3Cl16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.37 Å) and four longer (3.11 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Hg–Cl bond lengths are 2.54 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.21–3.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a square pyramidal geometry to five Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg2+ and five Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to one Hg2+ and six equivalent Tl1+ atoms.
DOI: 10.17188/1276539
title: Materials Data on Ho(CoB)2 by Materials Project

description: HoCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Ho–B bond lengths are 2.87 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.01 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1276540
title: Materials Data on Ta2Co by Materials Project

description: Ta2Co is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to four equivalent Co atoms. All Ta–Co bond lengths are 2.62 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Co atoms. Both Co–Co bond lengths are 2.49 Å.