cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202956
title: Materials Data on Cs2SnTe4 by Materials Project

description: Cs2SnTe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.25 Å. Sn4+ is bonded in a tetrahedral geometry to four Te+1.50- atoms. There are a spread of Sn–Te bond distances ranging from 2.79–2.88 Å. There are three inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 1-coordinate geometry to six equivalent Cs1+, one Sn4+, and one Te+1.50- atom. The Te–Te bond length is 3.43 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Sn4+, and three Te+1.50- atoms. Both Te–Te bond lengths are 3.64 Å. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Sn4+, and two Te+1.50- atoms. The Te–Te bond length is 2.88 Å.
DOI: 10.17188/1202957
title: Materials Data on RbTe6 by Materials Project

description: RbTe6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Te+0.17- atoms. There are a spread of Rb–Te bond distances ranging from 3.69–4.25 Å. There are three inequivalent Te+0.17- sites. In the first Te+0.17- site, Te+0.17- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and three Te+0.17- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.55 Å. In the second Te+0.17- site, Te+0.17- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and four Te+0.17- atoms. There are a spread of Te–Te bond distances ranging from 3.20–3.37 Å. In the third Te+0.17- site, Te+0.17- is bonded in a 7-coordinate geometry to two equivalent Rb1+ and five Te+0.17- atoms.
DOI: 10.17188/1202958
title: Materials Data on Ca5P8 by Materials Project

description: Ca5P8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P+1.25- atoms to form CaP6 octahedra that share corners with four equivalent CaP6 octahedra, corners with two equivalent PP4 tetrahedra, edges with ten CaP6 octahedra, and edges with two equivalent PP4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.89 Å) and two longer (3.13 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded to six P+1.25- atoms to form CaP6 octahedra that share corners with four equivalent CaP6 octahedra, corners with two equivalent PP4 tetrahedra, edges with ten CaP6 octahedra, and edges with two equivalent PP4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ca–P bond distances ranging from 2.90–3.04 Å. In the third Ca2+ site, Ca2+ is bonded to six P+1.25- atoms to form CaP6 octahedra that share corners with six CaP6 octahedra, corners with six equivalent PP4 tetrahedra, and edges with nine CaP6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.95 Å) and two longer (2.97 Å) Ca–P bond lengths. There are three inequivalent P+1.25- sites. In the first P+1.25- site, P+1.25- is bonded to five Ca2+ and one P+1.25- atom to form PCa5P octahedra that share corners with seven PCa5P octahedra, a cornercorner with one PP4 tetrahedra, and edges with ten PCa5P octahedra. The corner-sharing octahedra tilt angles range from 0–94°. The P–P bond length is 2.16 Å. In the second P+1.25- site, P+1.25- is bonded to five Ca2+ and one P+1.25- atom to form PCa5P octahedra that share corners with seven PCa5P octahedra, a cornercorner with one PP4 tetrahedra, and edges with ten PCa5P octahedra. The corner-sharing octahedra tilt angles range from 0–94°. The P–P bond length is 2.18 Å. In the third P+1.25- site, P+1.25- is bonded to four P+1.25- atoms to form distorted PP4 tetrahedra that share corners with three PCa5P octahedra, corners with nine CaP6 octahedra, and edges with three CaP6 octahedra. The corner-sharing octahedra tilt angles range from 21–76°. The P–P bond length is 2.34 Å.
DOI: 10.17188/1202959
title: Materials Data on W3Br7 by Materials Project

description: W3Br7 is Copper structured and crystallizes in the cubic Pn-3 space group. The structure is zero-dimensional and consists of four W3Br7 clusters. W+2.33+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.55–2.66 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent W+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W+2.33+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one W+2.33+ atom.
DOI: 10.17188/1202960
title: Materials Data on Rb2UCl5 by Materials Project

description: Rb2UCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.60 Å. U3+ is bonded to seven Cl1- atoms to form edge-sharing UCl7 pentagonal bipyramids. There are a spread of U–Cl bond distances ranging from 2.79–2.89 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent U3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one U3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one U3+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4U trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one U3+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4U trigonal bipyramids.
DOI: 10.17188/1202961
title: Materials Data on GeP2O7 by Materials Project

description: GeP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.88–1.90 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.91 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 three GeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one P5+ atom.
DOI: 10.17188/1202962
title: Materials Data on Cs(FeAs)2 by Materials Project

description: CsFe2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Cs–As bond lengths are 3.66 Å. Fe+2.50+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Fe+2.50+ atoms.
DOI: 10.17188/1202963
title: Materials Data on PSe by Materials Project

description: PSe crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four PSe ribbons oriented in the (0, 1, 0) direction. there are four inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. The P–P bond length is 2.21 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. Both P–Se bond lengths are 2.31 Å. In the third P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. The P–P bond length is 2.21 Å. Both P–Se bond lengths are 2.28 Å. In the fourth P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. Both P–Se bond lengths are 2.31 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in an L-shaped geometry to two P atoms. In the second Se site, Se is bonded in a water-like geometry to two P atoms. In the third Se site, Se is bonded in a water-like geometry to two P atoms. In the fourth Se site, Se is bonded in a water-like geometry to two P atoms.
DOI: 10.17188/1202964
title: Materials Data on Cu(PtS2)2 by Materials Project

description: Cu(PtS2)2 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Pt+3.50+ sites. In the first Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form PtS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six PtS6 octahedra. There are a spread of Pt–S bond distances ranging from 2.40–2.43 Å. In the second Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form distorted PtS6 octahedra that share corners with two equivalent PtS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with six PtS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.34 Å) and two longer (2.93 Å) Pt–S bond lengths. In the third Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form PtS6 octahedra that share corners with two equivalent PtS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with six PtS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.40 Å) and two longer (2.45 Å) Pt–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten PtS6 octahedra and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Cu–S bond distances ranging from 2.31–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Pt+3.50+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pt+3.50+ atoms. In the third S2- site, S2- is bonded to three Pt+3.50+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SCuPt3 trigonal pyramids.
DOI: 10.17188/1202965
title: Materials Data on Hg5(SbI3)2 by Materials Project

description: Hg5(SbI3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.75 Å. There are a spread of Hg–I bond distances ranging from 2.78–3.28 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Sb2- and two I1- atoms. The Hg–Sb bond length is 2.73 Å. There are one shorter (2.73 Å) and one longer (3.41 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.74 Å. There are a spread of Hg–I bond distances ranging from 2.84–3.55 Å. In the fourth Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one Sb2- and three I1- atoms. The Hg–Sb bond length is 2.75 Å. There are a spread of Hg–I bond distances ranging from 2.98–3.14 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Sb2- and four I1- atoms. The Hg–Sb bond length is 2.78 Å. There are a spread of Hg–I bond distances ranging from 2.83–3.87 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb2- site, Sb2- is bonded in a tetrahedral geometry to three Hg2+ and one Sb2- atom. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Hg2+ atoms.
DOI: 10.17188/1202966
title: Materials Data on LaPd3S4 by Materials Project

description: LaPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All La–S bond lengths are 2.94 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.40 Å. S2- is bonded to two equivalent La2+ and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing SLa2Pd3 trigonal bipyramids.
DOI: 10.17188/1202967
title: Materials Data on Li7TaO6 by Materials Project

description: Li7TaO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TaO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one TaO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TaO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one TaO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent TaO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.41 Å) Li–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.05 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ta5+ atom.
DOI: 10.17188/1202968
title: Materials Data on PH4N3 by Materials Project

description: PN3H4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium-2,2,4,4,6,6-hexamine molecules. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.62–1.68 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.68 Å. In the third P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.62–1.66 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the eighth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the ninth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are twelve 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1202969
title: Materials Data on ReB by Materials Project

description: ReB crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Re3+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Re–B bond distances ranging from 2.17–2.27 Å. B3- is bonded in a 6-coordinate geometry to five equivalent Re3+ and one B3- atom. The B–B bond length is 1.78 Å.
DOI: 10.17188/1202970
title: Materials Data on Ba2P3Pd by Materials Project

description: Ba2PdP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.33–3.65 Å. Pd4+ is bonded in a trigonal planar geometry to three P+2.67- atoms. There are a spread of Pd–P bond distances ranging from 2.38–2.42 Å. There are three inequivalent P+2.67- sites. In the first P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+ and two P+2.67- atoms. There are one shorter (2.18 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Pd4+, and one P+2.67- atom. In the third P+2.67- site, P+2.67- is bonded in a 9-coordinate geometry to six Ba2+, two equivalent Pd4+, and one P+2.67- atom.
DOI: 10.17188/1202971
title: Materials Data on Ba(P2Pd)2 by Materials Project

description: Ba(PdP2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent P+1.50- atoms. All Ba–P bond lengths are 3.38 Å. Pd2+ is bonded to four equivalent P+1.50- atoms to form edge-sharing PdP4 tetrahedra. All Pd–P bond lengths are 2.41 Å. P+1.50- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pd2+, and two equivalent P+1.50- atoms. Both P–P bond lengths are 2.20 Å.
DOI: 10.17188/1202972
title: Materials Data on CuBIr by Materials Project

description: IrCuB crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.07–2.18 Å. Cu is bonded in a 3-coordinate geometry to three equivalent B atoms. There are a spread of Cu–B bond distances ranging from 2.22–2.38 Å. B is bonded in a 7-coordinate geometry to four equivalent Ir and three equivalent Cu atoms.
DOI: 10.17188/1202973
title: Materials Data on BIrPd by Materials Project

description: IrPdB crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ir is bonded to four equivalent B atoms to form a mixture of distorted edge and corner-sharing IrB4 tetrahedra. There are a spread of Ir–B bond distances ranging from 2.13–2.18 Å. Pd is bonded in a 3-coordinate geometry to three equivalent B atoms. There are a spread of Pd–B bond distances ranging from 2.27–2.47 Å. B is bonded in a 7-coordinate geometry to four equivalent Ir and three equivalent Pd atoms.
DOI: 10.17188/1202974
title: Materials Data on BaCN2 by Materials Project

description: BaCN2 is Potassium Silver Cyanide-derived structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BaN6 pentagonal pyramids. There are a spread of Ba–N bond distances ranging from 2.78–2.91 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one C4+ atom.
DOI: 10.17188/1202975
title: Materials Data on Hg2As3Br by Materials Project

description: Hg2As3Br is Sylvanite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to three As1- and three equivalent Br1- atoms. There are a spread of Hg–As bond distances ranging from 2.60–3.14 Å. There are a spread of Hg–Br bond distances ranging from 3.18–3.66 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Hg2+ and two As1- atoms to form distorted corner-sharing AsHg2As2 trigonal pyramids. There are one shorter (2.47 Å) and one longer (2.49 Å) As–As bond lengths. In the second As1- site, As1- is bonded to two equivalent Hg2+ and two equivalent As1- atoms to form corner-sharing AsHg2As2 tetrahedra. Br1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.