cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276180
title: Materials Data on ZrI2 by Materials Project

description: ZrI2 is Molybdenite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ZrI2 sheets oriented in the (0, 0, 1) direction. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.92–3.15 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) I–Zr bond lengths. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are two shorter (3.00 Å) and one longer (3.15 Å) I–Zr bond lengths.
DOI: 10.17188/1276181
title: Materials Data on Ge3N4 by Materials Project

description: Ge3N4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ge4+ is bonded to four equivalent N3- atoms to form corner-sharing GeN4 tetrahedra. All Ge–N bond lengths are 1.86 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms.
DOI: 10.17188/1276182
title: Materials Data on GdRh5 by Materials Project

description: GdRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.41 Å) Gd–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Gd and eight Rh atoms to form a mixture of face, edge, and corner-sharing RhGd4Rh8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.65 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Gd and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å.
DOI: 10.17188/1276183
title: Materials Data on Cs2FeNi(CN)6 by Materials Project

description: Cs2Ni(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Ni(CN)6 framework. In the Cs2Ni(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent NiN6 octahedra. All Cs–N bond lengths are 3.66 Å. Ni2+ is bonded to six equivalent N3- atoms to form NiN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Ni–N bond lengths are 2.06 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Ni2+, and one C+1.83+ atom.
DOI: 10.17188/1276184
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å.
DOI: 10.17188/1276185
title: Materials Data on KTa(AgSe2)2 by Materials Project

description: KTa(AgSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.62–3.87 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with four AgSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.49 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one Ta5+, and three Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, one Ta5+, and two Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one Ag1+ atom.
DOI: 10.17188/1276187
title: Materials Data on ZnI2 by Materials Project

description: ZnI2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one I sheet oriented in the (0, 0, 1) direction and one zinc molecule. In the I sheet, I1- is bonded in a distorted trigonal planar geometry to three equivalent I1- atoms. All I–I bond lengths are 3.22 Å.
DOI: 10.17188/1276188
title: Materials Data on Rb2BaNb2Se11 by Materials Project

description: Rb2BaNb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to ten Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.80 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.59 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.98 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–2.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the third Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.27- atom. In the fourth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, and one Nb5+ atom. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ba2+, and one Nb5+ atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted L-shaped geometry to two Rb1+ and two Nb5+ atoms. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.99 Å. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+ and one Nb5+ atom. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, one Ba2+, two Nb5+, and two Se+1.27- atoms.
DOI: 10.17188/1276189
title: Materials Data on Er(GeRu)2 by Materials Project

description: ErRu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Er–Ru bond lengths are 3.25 Å. All Er–Ge bond lengths are 3.27 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.54 Å.
DOI: 10.17188/1276190
title: Materials Data on AgN3 by Materials Project

description: AgN3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ag1+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. There are four shorter (2.66 Å) and four longer (2.74 Å) Ag–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to four equivalent Ag1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.
DOI: 10.17188/1276191
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the seventh Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the eighth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the sixth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the seventh C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the eighth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å.
DOI: 10.17188/1276192
title: Materials Data on Pr3(Al2Si3)2 by Materials Project

description: Pr3Al4Si6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.10–3.19 Å. In the second Pr4+ site, Pr4+ is bonded to six equivalent Si4- atoms to form PrSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent PrSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Pr–Si bond lengths are 3.08 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si4- atoms to form AlSi4 tetrahedra that share corners with three equivalent PrSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.51 Å) and one longer (2.55 Å) Al–Si bond lengths. In the second Al3+ site, Al3+ is bonded to four Si4- atoms to form AlSi4 tetrahedra that share corners with three equivalent PrSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent PrSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.51 Å) and one longer (2.55 Å) Al–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to three equivalent Pr4+ and four Al3+ atoms to form a mixture of distorted corner and edge-sharing SiPr3Al4 pentagonal bipyramids. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr4+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.43 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to three equivalent Pr4+ and four Al3+ atoms.
DOI: 10.17188/1276193
title: Materials Data on RbCuCl3 by Materials Project

description: RbCuCl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.91 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.87 Å. In the second Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.90 Å. In the third Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.82 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms.
DOI: 10.17188/1276194
title: Materials Data on Ca2Zn2CuP3 by Materials Project

description: Ca2CuZn2P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.94 Å) and three longer (3.05 Å) Ca–P bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.34 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.44 Å) and one longer (2.54 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1276196
title: Materials Data on ZrInPt2 by Materials Project

description: ZrPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Zr–Pt bond lengths are 2.89 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Zr3+ and four equivalent In1+ atoms. All Pt–In bond lengths are 2.89 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1276197
title: Materials Data on Ce5(SiN3)3 by Materials Project

description: Ce5Si3N9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven N3- atoms to form distorted CeN7 pentagonal bipyramids that share corners with two equivalent SiN4 tetrahedra, edges with two equivalent CeN6 octahedra, and edges with four SiN4 tetrahedra. There are a spread of Ce–N bond distances ranging from 2.41–2.66 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.92 Å. In the third Ce3+ site, Ce3+ is bonded to six N3- atoms to form distorted CeN6 octahedra that share corners with six SiN4 tetrahedra, an edgeedge with one CeN6 octahedra, and edges with two equivalent CeN7 pentagonal bipyramids. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–3.05 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and edges with two equivalent CeN7 pentagonal bipyramids. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CeN6 octahedra, corners with two equivalent CeN7 pentagonal bipyramids, and a cornercorner with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–74°. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CeN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent CeN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one Si4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal bipyramidal geometry to four Ce3+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms.
DOI: 10.17188/1276198
title: Materials Data on Hf(SeCl6)2 by Materials Project

description: Hf(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with two equivalent SeCl6 octahedra and edges with two equivalent SeCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a cornercorner with one HfCl6 octahedra and an edgeedge with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Se–Cl bond distances ranging from 2.19–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Se4+ atom.
DOI: 10.17188/1276199
title: Materials Data on K2CoCl4 by Materials Project

description: K2CoCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Cl1- atoms to form KCl7 pentagonal bipyramids that share corners with two equivalent KCl7 pentagonal bipyramids, corners with five equivalent CoCl4 tetrahedra, edges with two equivalent KCl7 pentagonal bipyramids, and an edgeedge with one CoCl4 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.13–3.52 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.45 Å. Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share corners with five equivalent KCl7 pentagonal bipyramids and an edgeedge with one KCl7 pentagonal bipyramid. There are a spread of Co–Cl bond distances ranging from 2.25–2.28 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom.