cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275088
title: Materials Data on Nd5Co19B6 by Materials Project

description: Nd5Co19B6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Nd–Co bond lengths are 2.96 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.89 Å) and six longer (2.99 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.96 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Nd–Co bond lengths are 2.93 Å. All Nd–B bond lengths are 2.96 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.47 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. All Co–Co bond lengths are 2.47 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the fourth Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.
DOI: 10.17188/1275089
title: Materials Data on C by Materials Project

description: C crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of twelve C sheets oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.43 Å.
DOI: 10.17188/1275091
title: Materials Data on Ga by Materials Project

description: Ga crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ga is bonded in a 8-coordinate geometry to eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.85 Å.
DOI: 10.17188/1275092
title: Materials Data on Cr2B by Materials Project

description: Cr2B is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to four equivalent B atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Cr–B bond lengths. In the second Cr site, Cr is bonded in a 4-coordinate geometry to four equivalent B atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Cr–B bond lengths. B is bonded in a 10-coordinate geometry to eight Cr and two equivalent B atoms. Both B–B bond lengths are 2.11 Å.
DOI: 10.17188/1275093
title: Materials Data on Pr23Mg4Ni7 by Materials Project

description: Mg4Pr23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of face and corner-sharing MgPr9Mg3 cuboctahedra. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Pr bond distances ranging from 3.44–3.71 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. There are a spread of Mg–Pr bond distances ranging from 3.46–3.66 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg, four Pr, and two Ni atoms. There are two shorter (3.78 Å) and two longer (3.80 Å) Pr–Pr bond lengths. There are one shorter (2.85 Å) and one longer (2.93 Å) Pr–Ni bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. Both Pr–Pr bond lengths are 3.78 Å. There are two shorter (2.97 Å) and one longer (3.03 Å) Pr–Ni bond lengths. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pr and three equivalent Ni atoms. All Pr–Pr bond lengths are 4.07 Å. All Pr–Ni bond lengths are 2.94 Å. In the fourth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg, two equivalent Pr, and two equivalent Ni atoms. Both Pr–Pr bond lengths are 3.79 Å. Both Pr–Ni bond lengths are 2.89 Å. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to one Mg, eleven Pr, and two equivalent Ni atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–3.76 Å. Both Pr–Ni bond lengths are 3.63 Å. In the sixth Pr site, Pr is bonded in a distorted water-like geometry to one Mg, one Pr, and four Ni atoms. There are two shorter (2.84 Å) and two longer (3.64 Å) Pr–Ni bond lengths. In the seventh Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg, ten Pr, and two Ni atoms. There are two shorter (3.60 Å) and two longer (3.72 Å) Pr–Pr bond lengths. There are one shorter (3.49 Å) and one longer (3.65 Å) Pr–Ni bond lengths. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Pr, and three equivalent Ni atoms. All Pr–Ni bond lengths are 2.89 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three Mg, two equivalent Pr, and three Ni atoms. All Pr–Ni bond lengths are 2.89 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to eight Pr atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1275094
title: Materials Data on SrZn2 by Materials Project

description: SrZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Sr–Zn bond distances ranging from 3.26–3.54 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–2.91 Å.
DOI: 10.17188/1275095
title: Materials Data on K4Sn(TeSe)2 by Materials Project

description: K4Sn(TeSe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- and two equivalent Se2- atoms to form KTe4Se2 octahedra that share corners with two equivalent SnTe2Se2 tetrahedra, edges with two equivalent KTe4Se2 octahedra, and edges with two equivalent SnTe2Se2 tetrahedra. There are two shorter (3.75 Å) and two longer (3.85 Å) K–Te bond lengths. Both K–Se bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Se2- atoms. There are a spread of K–Te bond distances ranging from 3.53–3.93 Å. There are one shorter (3.32 Å) and one longer (3.52 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two Te2- and four equivalent Se2- atoms. There are one shorter (3.68 Å) and one longer (4.12 Å) K–Te bond lengths. There are two shorter (3.40 Å) and two longer (3.49 Å) K–Se bond lengths. Sn4+ is bonded to two Te2- and two equivalent Se2- atoms to form SnTe2Se2 tetrahedra that share corners with two equivalent KTe4Se2 octahedra and edges with two equivalent KTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.80 Å) and one longer (2.81 Å) Sn–Te bond lengths. Both Sn–Se bond lengths are 2.55 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. Se2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom.
DOI: 10.17188/1275096
title: Materials Data on Pr2Fe14B by Materials Project

description: Pr2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.29 Å. Both Pr–B bond lengths are 3.25 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Pr–Fe bond distances ranging from 3.07–3.38 Å. The Pr–B bond length is 2.91 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two Pr and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the second Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.54 Å. In the third Fe site, Fe is bonded to three Pr and nine Fe atoms to form distorted FePr3Fe9 cuboctahedra that share corners with fourteen FePr2Fe10 cuboctahedra, edges with three FePr3Fe9 cuboctahedra, and faces with twelve FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.57 Å. In the fourth Fe site, Fe is bonded to four Pr and eight Fe atoms to form a mixture of face and corner-sharing FePr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Pr, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. The Fe–B bond length is 2.11 Å. B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms.
DOI: 10.17188/1275097
title: Materials Data on Tb3P4Pd7 by Materials Project

description: Tb3Pd7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Tb–Pd bond distances ranging from 2.98–3.19 Å. There are two shorter (2.95 Å) and two longer (2.99 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Tb–Pd bond distances ranging from 3.24–3.49 Å. There are two shorter (2.96 Å) and four longer (3.00 Å) Tb–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five Tb, three Pd, and four P atoms. There are one shorter (2.80 Å) and two longer (2.89 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.47–2.58 Å. In the second Pd site, Pd is bonded to four Tb, five Pd, and three P atoms to form a mixture of distorted corner, edge, and face-sharing PdTb4P3Pd5 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.93 Å) Pd–Pd bond lengths. All Pd–P bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four Tb, five Pd, and three equivalent P atoms. There are two shorter (2.88 Å) and one longer (3.08 Å) Pd–Pd bond lengths. There are two shorter (2.51 Å) and one longer (2.65 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Tb, six Pd, and two equivalent P atoms to form distorted face-sharing PdTb4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Tb and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Tb and six Pd atoms.
DOI: 10.17188/1275098
title: Materials Data on KBi(PSe3)2 by Materials Project

description: KBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.52 Å. Bi1+ is bonded to six Se2- atoms to form distorted corner-sharing BiSe6 pentagonal pyramids. There are a spread of Bi–Se bond distances ranging from 2.86–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.24 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom.
DOI: 10.17188/1275099
title: Materials Data on MoCl5 by Materials Project

description: MoCl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two molybdenum tetrachloride molecules.
DOI: 10.17188/1275100
title: Materials Data on TmInAg2 by Materials Project

description: TmAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Tm–Ag bond lengths are 3.02 Å. All Tm–In bond lengths are 3.49 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent In atoms. All Ag–In bond lengths are 3.02 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Tm and eight equivalent Ag atoms.
DOI: 10.17188/1275101
title: Materials Data on RbAuCl4 by Materials Project

description: RbAuCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.55–3.76 Å. Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Au3+ atom.
DOI: 10.17188/1275102
title: Materials Data on NiPb by Materials Project

description: PbNi1 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six equivalent Pb atoms. Both Ni–Ni bond lengths are 2.59 Å. All Ni–Pb bond lengths are 2.73 Å. Pb is bonded in a 6-coordinate geometry to six equivalent Ni atoms.
DOI: 10.17188/1275103
title: Materials Data on LiB6C by Materials Project

description: LiB6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to ten B and two equivalent C atoms. There are a spread of Li–B bond distances ranging from 2.22–2.60 Å. Both Li–C bond lengths are 2.24 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to two equivalent Li, four B, and one C atom. There is two shorter (1.80 Å) and two longer (1.83 Å) B–B bond length. The B–C bond length is 1.60 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the third B site, B is bonded in a distorted single-bond geometry to four B and one C atom. Both B–B bond lengths are 1.83 Å. The B–C bond length is 1.58 Å. In the fourth B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is one shorter (1.76 Å) and one longer (1.83 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. C is bonded in a 2-coordinate geometry to two equivalent Li, two B, and one C atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1275104
title: Materials Data on Sb2Pd5 by Materials Project

description: Pd5Sb2 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to two Pd and five Sb atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.65–3.06 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.91–3.15 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.91 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are three shorter (2.78 Å) and one longer (2.85 Å) Pd–Sb bond lengths. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to four Pd and three Sb atoms. The Pd–Pd bond length is 3.13 Å. All Pd–Sb bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Pd and four Sb atoms. The Pd–Pd bond length is 2.95 Å. There are a spread of Pd–Sb bond distances ranging from 2.64–2.76 Å. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are three shorter (2.76 Å) and one longer (2.86 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1275105
title: Materials Data on CdHgAsBr by Materials Project

description: HgCdAsBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent As3- and two equivalent Br1- atoms. Both Hg–As bond lengths are 2.55 Å. Both Hg–Br bond lengths are 3.62 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.56 Å. Cd2+ is bonded to two equivalent As3- and two Br1- atoms to form a mixture of edge and corner-sharing CdAs2Br2 trigonal pyramids. Both Cd–As bond lengths are 2.65 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–Br bond lengths. As3- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form corner-sharing AsCd2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ and two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1275106
title: Materials Data on TiHg6As4Br7 by Materials Project

description: TiHg6As4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent Br1- atoms to form TiBr6 octahedra that share edges with twelve equivalent HgAs2Br5 pentagonal bipyramids. All Ti–Br bond lengths are 2.56 Å. Hg2+ is bonded to two As+2.25- and five Br1- atoms to form distorted HgAs2Br5 pentagonal bipyramids that share corners with eleven equivalent HgAs2Br5 pentagonal bipyramids, corners with two AsHg3As tetrahedra, edges with two equivalent TiBr6 octahedra, edges with two equivalent HgAs2Br5 pentagonal bipyramids, and faces with two equivalent HgAs2Br5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.62 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.33–3.55 Å. There are two inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br5 pentagonal bipyramids and corners with three equivalent AsHg3As tetrahedra. The As–As bond length is 2.53 Å. In the second As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br5 pentagonal bipyramids and corners with three equivalent AsHg3As tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1275107
title: Materials Data on AlV4C3 by Materials Project

description: V4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two aluminum molecules and two V4C3 sheets oriented in the (0, 0, 1) direction. In each V4C3 sheet, there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.00 Å. In the second V+2.25+ site, V+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1275108
title: Materials Data on HgN6 by Materials Project

description: HgN6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to five N+0.33- atoms. There are a spread of Hg–N bond distances ranging from 2.08–3.02 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom.