cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274796
title: Materials Data on NbFe2 by Materials Project

description: Fe2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Fe–Fe bond lengths.
DOI: 10.17188/1274797
title: Materials Data on Yb(CoGe)2 by Materials Project

description: Yb(CoGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Yb–Co bond lengths are 3.24 Å. All Yb–Ge bond lengths are 3.09 Å. Co is bonded to four equivalent Yb and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing CoYb4Ge4 tetrahedra. All Co–Ge bond lengths are 2.33 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1274798
title: Materials Data on TlV5Se8 by Materials Project

description: TlV5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with three equivalent TlSe10 cuboctahedra, corners with four equivalent VSe6 octahedra, an edgeedge with one TlSe10 cuboctahedra, edges with six VSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–Se bond distances ranging from 2.42–2.74 Å. In the second V3+ site, V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with four equivalent TlSe10 cuboctahedra, corners with six VSe6 octahedra, edges with four equivalent VSe6 octahedra, a faceface with one TlSe10 cuboctahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–Se bond distances ranging from 2.51–2.60 Å. In the third V3+ site, V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with four equivalent VSe6 octahedra, edges with four equivalent TlSe10 cuboctahedra, and edges with six VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.54 Å) and two longer (2.55 Å) V–Se bond lengths. Tl1+ is bonded to ten Se2- atoms to form distorted TlSe10 cuboctahedra that share corners with fourteen VSe6 octahedra, edges with six VSe6 octahedra, faces with two equivalent TlSe10 cuboctahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There are six shorter (3.48 Å) and four longer (3.49 Å) Tl–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent V3+ and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four V3+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1274799
title: Materials Data on KTh(SbSe3)2 by Materials Project

description: KTh(SbSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.86 Å. Th4+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.20 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of distorted corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.38 Å. In the second Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.29 Å. There are six inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 4-coordinate geometry to two equivalent K1+, one Th4+, and two equivalent Sb3+ atoms. In the second Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, one Th4+, and three Sb3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded to one K1+ and five Sb3+ atoms to form distorted SeKSb5 octahedra that share edges with four equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids. In the fourth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom. In the fifth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, three equivalent Th4+, and one Se+1.83- atom. The Se–Se bond length is 2.54 Å. In the sixth Se+1.83- site, Se+1.83- is bonded to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom to form distorted SeK2Th2Sb square pyramids that share edges with two equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids.
DOI: 10.17188/1274800
title: Materials Data on KCoAu3(CN)6 by Materials Project

description: KCoAu3(CN)6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All K–N bond lengths are 3.06 Å. Co2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Co–N bond lengths are 1.98 Å. Au+0.33- is bonded in a linear geometry to two equivalent C+2.67+ atoms. Both Au–C bond lengths are 1.99 Å. C+2.67+ is bonded in a distorted single-bond geometry to one Au+0.33- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted linear geometry to one K1+, one Co2+, and one C+2.67+ atom.
DOI: 10.17188/1274801
title: Materials Data on TiAs by Materials Project

description: TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner and edge-sharing TiAs6 pentagonal pyramids. All Ti–As bond lengths are 2.61 Å. As3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner, edge, and face-sharing AsTi6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1274802
title: Materials Data on Cs2MgCl4 by Materials Project

description: Cs2MgCl4 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–4.04 Å. Mg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.34 Å) and one longer (2.35 Å) Mg–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom.
DOI: 10.17188/1274803
title: Materials Data on Be12Nb by Materials Project

description: Be12Nb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Nb atoms. There are a spread of Be–Be bond distances ranging from 2.13–2.34 Å. Both Be–Nb bond lengths are 2.64 Å. In the second Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Nb atom. There are one shorter (2.16 Å) and four longer (2.24 Å) Be–Be bond lengths. The Be–Nb bond length is 2.58 Å. In the third Be site, Be is bonded to ten Be and two equivalent Nb atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Nb2 cuboctahedra. Both Be–Be bond lengths are 2.11 Å. Both Be–Nb bond lengths are 2.79 Å. Nb is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1274804
title: Materials Data on K2WCl6 by Materials Project

description: K2WCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All K–Cl bond lengths are 3.54 Å. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All W–Cl bond lengths are 2.39 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one W4+ atom.
DOI: 10.17188/1274805
title: Materials Data on K6InTe4Cl by Materials Project

description: K6InTe4Cl crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Cl1- atoms. There are a spread of K–Te bond distances ranging from 3.52–4.17 Å. There are one shorter (3.16 Å) and one longer (3.25 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.60–4.20 Å. In3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are three shorter (2.82 Å) and one longer (2.83 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to nine K1+ and one In3+ atom. Cl1- is bonded to six equivalent K1+ atoms to form face-sharing ClK6 octahedra.
DOI: 10.17188/1274806
title: Materials Data on LaInAg2 by Materials Project

description: LaAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All La–Ag bond lengths are 3.14 Å. All La–In bond lengths are 3.63 Å. Ag is bonded in a body-centered cubic geometry to four equivalent La and four equivalent In atoms. All Ag–In bond lengths are 3.14 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent La and eight equivalent Ag atoms.
DOI: 10.17188/1274807
title: Materials Data on CaAu5 by Materials Project

description: CaAu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to sixteen Au+0.40- atoms. There are twelve shorter (3.27 Å) and four longer (3.42 Å) Ca–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded to three equivalent Ca2+ and nine Au+0.40- atoms to form distorted AuCa3Au9 cuboctahedra that share corners with eighteen equivalent AuCa3Au9 cuboctahedra, corners with three equivalent AuCa4Au12 tetrahedra, edges with six equivalent AuCa3Au9 cuboctahedra, faces with eighteen equivalent AuCa3Au9 cuboctahedra, and faces with seven equivalent AuCa4Au12 tetrahedra. There are a spread of Au–Au bond distances ranging from 2.78–3.27 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Ca2+ and twelve equivalent Au+0.40- atoms to form distorted AuCa4Au12 tetrahedra that share corners with twelve equivalent AuCa3Au9 cuboctahedra, faces with twenty-eight equivalent AuCa3Au9 cuboctahedra, and faces with twelve equivalent AuCa4Au12 tetrahedra.
DOI: 10.17188/1274809
title: Materials Data on Ba2BN2Cl by Materials Project

description: Ba2BN2Cl crystallizes in the cubic I4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are two shorter (2.76 Å) and two longer (2.91 Å) Ba–N bond lengths. Both Ba–Cl bond lengths are 3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent Cl1- atoms. All Ba–N bond lengths are 2.76 Å. All Ba–Cl bond lengths are 3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Ba–N bond lengths are 3.03 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms.
DOI: 10.17188/1274810
title: Materials Data on Ni2Sn4Au by Materials Project

description: AuNi2Sn4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to one Au and seven Sn atoms. The Ni–Au bond length is 2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.63–2.74 Å. Au is bonded in a body-centered cubic geometry to two equivalent Ni and six equivalent Sn atoms. All Au–Sn bond lengths are 2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Ni atoms to form a mixture of distorted corner and edge-sharing SnNi4 tetrahedra. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Ni and three equivalent Au atoms.
DOI: 10.17188/1274811
title: Materials Data on GdSbPt by Materials Project

description: GdPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to six equivalent Pt2- and four equivalent Sb1- atoms. All Gd–Pt bond lengths are 3.37 Å. All Gd–Sb bond lengths are 2.92 Å. Pt2- is bonded in a 10-coordinate geometry to six equivalent Gd3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.92 Å. Sb1- is bonded in a body-centered cubic geometry to four equivalent Gd3+ and four equivalent Pt2- atoms.
DOI: 10.17188/1274812
title: Materials Data on AgI by Materials Project

description: AgI is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ag–I bond distances ranging from 2.98–3.21 Å. I1- is bonded to six equivalent Ag1+ atoms to form a mixture of edge and corner-sharing IAg6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°.
DOI: 10.17188/1274813
title: Materials Data on Rb2FeI4 by Materials Project

description: Rb2FeI4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.64–4.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.84–4.44 Å. Fe2+ is bonded in a tetrahedral geometry to four I1- atoms. There are three shorter (2.63 Å) and one longer (2.64 Å) Fe–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom.
DOI: 10.17188/1274814
title: Materials Data on YbNiSb by Materials Project

description: YbNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with six equivalent YbSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, edges with twelve equivalent YbSb6 octahedra, and faces with four equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Sb bond lengths are 3.19 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form distorted NiSb4 tetrahedra that share corners with twelve equivalent YbSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, and faces with four equivalent YbSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.76 Å. Sb3- is bonded in a distorted q6 geometry to six equivalent Yb2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1274815
title: Materials Data on Cd2Os(CN)6 by Materials Project

description: OsCd2(CN)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Os2- is bonded in an octahedral geometry to six equivalent C+2.67+ atoms. All Os–C bond lengths are 2.01 Å. Cd2+ is bonded to six equivalent N3- atoms to form edge-sharing CdN6 octahedra. All Cd–N bond lengths are 2.39 Å. C+2.67+ is bonded in a linear geometry to one Os2- and one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C+2.67+ atom.
DOI: 10.17188/1274816
title: Materials Data on Ti4AlN3 by Materials Project

description: Ti4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six N atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.11 Å) and three longer (2.14 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.83 Å. All Ti–N bond lengths are 2.07 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.99 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Ti atoms to form NTi6 octahedra that share corners with three equivalent AlTi6Al6 cuboctahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent AlTi6Al6 cuboctahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N site, N is bonded to six equivalent Ti atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1274817
title: Materials Data on Ag2Se by Materials Project

description: Ag2Se is Cotunnite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.73–2.96 Å. Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.
DOI: 10.17188/1274818
title: Materials Data on Cs3Y2Br9 by Materials Project

description: Cs3Y2Br9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with four equivalent YBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with four equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Br bond distances ranging from 3.96–4.16 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and a faceface with one YBr6 octahedra. There are three shorter (2.73 Å) and three longer (2.92 Å) Y–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Y3+ atom.
DOI: 10.17188/1274834
title: Materials Data on Pr by Materials Project

description: Pr is Protactinium structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to ten equivalent Pr atoms. There are eight shorter (3.62 Å) and two longer (3.76 Å) Pr–Pr bond lengths.
DOI: 10.17188/1274835
title: Materials Data on Y(NiP)2 by Materials Project

description: YNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Y–P bond lengths are 2.98 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.28 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.32 Å.
DOI: 10.17188/1274836
title: Materials Data on Lu5NiPb3 by Materials Project

description: Lu5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Lu–Ni bond lengths are 2.68 Å. There are a spread of Lu–Pb bond distances ranging from 3.14–3.60 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Lu–Pb bond lengths are 3.20 Å. Ni is bonded to six equivalent Lu atoms to form face-sharing NiLu6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1274837
title: Materials Data on KCSeN by Materials Project

description: KSeCN crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to three equivalent N3- and three equivalent Se2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.10 Å. There are a spread of K–Se bond distances ranging from 3.48–3.55 Å. C4+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.19 Å. The C–Se bond length is 1.80 Å. N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. Se2- is bonded to three equivalent K1+ and one C4+ atom to form distorted corner-sharing SeK3C trigonal pyramids.