cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275720
title: Materials Data on Pr12Fe2I17 by Materials Project

description: Pr12I17Fe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Pr sites. In the first Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. The Pr–Fe bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.48 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. The Pr–Fe bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.52 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. The Pr–Fe bond length is 2.71 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.57 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.46 Å. In the fifth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.53 Å. In the sixth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. The Pr–Fe bond length is 2.70 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.59 Å. Fe is bonded in an octahedral geometry to six Pr atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventh I site, I is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms. In the eighth I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the ninth I site, I is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms.
DOI: 10.17188/1275721
title: Materials Data on TaCo2 by Materials Project

description: Co2Ta is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. All Ta–Ta bond lengths are 2.91 Å. There are a spread of Ta–Co bond distances ranging from 2.77–2.79 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.86 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are six shorter (2.77 Å) and six longer (2.79 Å) Ta–Co bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. The Ta–Ta bond length is 2.91 Å. There are a spread of Ta–Co bond distances ranging from 2.77–2.79 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are six shorter (2.77 Å) and six longer (2.79 Å) Ta–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Ta and six Co atoms to form a mixture of edge, corner, and face-sharing CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å. In the second Co site, Co is bonded to six Ta and six Co atoms to form a mixture of edge, corner, and face-sharing CoTa6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.40 Å. In the third Co site, Co is bonded to six Ta and six Co atoms to form a mixture of edge, corner, and face-sharing CoTa6Co6 cuboctahedra.
DOI: 10.17188/1275722
title: Materials Data on Li2Ca by Materials Project

description: CaLi2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six Li and six equivalent Ca atoms to form a mixture of edge, face, and corner-sharing LiLi6Ca6 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.07–3.09 Å. There are four shorter (3.61 Å) and two longer (3.62 Å) Li–Ca bond lengths. In the second Li site, Li is bonded to six equivalent Li and six equivalent Ca atoms to form a mixture of edge, face, and corner-sharing LiLi6Ca6 cuboctahedra. All Li–Ca bond lengths are 3.61 Å. Ca is bonded in a 12-coordinate geometry to twelve Li and four equivalent Ca atoms. There are three shorter (3.77 Å) and one longer (3.78 Å) Ca–Ca bond lengths.
DOI: 10.17188/1275723
title: Materials Data on Pr5Tl3 by Materials Project

description: Pr5Tl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Pr–Tl bond distances ranging from 3.30–3.67 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Pr–Tl bond distances ranging from 3.30–3.67 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Pr and four equivalent Tl atoms. Both Pr–Pr bond lengths are 3.18 Å. There are two shorter (3.28 Å) and two longer (3.29 Å) Pr–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to ten Pr atoms. In the second Tl site, Tl is bonded in a 10-coordinate geometry to eight Pr and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.18 Å.
DOI: 10.17188/1275724
title: Materials Data on CeSmI4 by Materials Project

description: SmCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Sm–I bond distances ranging from 3.22–3.41 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.23–3.53 Å. There are four inequivalent I sites. In the first I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 tetrahedra. In the second I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 tetrahedra. In the third I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 trigonal pyramids. In the fourth I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 trigonal pyramids.
DOI: 10.17188/1275725
title: Materials Data on CdN6 by Materials Project

description: CdN6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to six N+0.33- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cd–N bond distances ranging from 2.36–2.40 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth 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 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cd2+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom.
DOI: 10.17188/1275726
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of five CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275727
title: Materials Data on LaSmI4 by Materials Project

description: SmLaI4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.24–3.41 Å. La2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.23–3.74 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sm2+ and two equivalent La2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sm2+ and two equivalent La2+ atoms.
DOI: 10.17188/1275728
title: Materials Data on TcBr4 by Materials Project

description: TcBr4 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TcBr4 ribbons oriented in the (1, 0, 0) direction. Tc4+ is bonded to six Br1- atoms to form edge-sharing TcBr6 octahedra. There are a spread of Tc–Br bond distances ranging from 2.42–2.66 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Tc4+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Tc4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Tc4+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Tc4+ atoms.
DOI: 10.17188/1275729
title: Materials Data on Se by Materials Project

description: Se is red selenium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight cyclooctaselenium molecules. there are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se–Se bond lengths are 2.36 Å. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se–Se bond lengths are 2.37 Å. In the third Se site, Se is bonded in a water-like geometry to two Se atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Se–Se bond lengths. In the fourth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the fifth Se site, Se is bonded in a water-like geometry to two Se atoms. In the sixth Se site, Se is bonded in a water-like geometry to two Se atoms. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the eighth Se site, Se is bonded in a water-like geometry to two Se atoms.
DOI: 10.17188/1275730
title: Materials Data on Ba(AlGe)2 by Materials Project

description: BaAl2Ge2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to nine Al and seven Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.44–3.90 Å. There are a spread of Ba–Ge bond distances ranging from 3.34–3.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to five equivalent Ba and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing AlBa5Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.56–2.62 Å. In the second Al site, Al is bonded to four equivalent Ba and four Ge atoms to form distorted AlBa4Ge4 tetrahedra that share corners with fourteen AlBa5Ge4 tetrahedra, edges with two equivalent AlBa4Ge4 tetrahedra, and faces with eight AlBa5Ge4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.61 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Al atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ba and four Al atoms.
DOI: 10.17188/1275731
title: Materials Data on V5Si3 by Materials Project

description: V5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to five equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing VSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.46–2.65 Å. In the second V+2.40+ site, V+2.40+ is bonded in a 6-coordinate geometry to two equivalent V+2.40+ and six equivalent Si4- atoms. Both V–V bond lengths are 2.42 Å. All V–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to nine V+2.40+ atoms.
DOI: 10.17188/1275732
title: Materials Data on SrAlSiH by Materials Project

description: SrAlSiH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- and three equivalent H1- atoms. All Sr–Si bond lengths are 3.29 Å. All Sr–H bond lengths are 2.50 Å. Al3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one H1- atom. All Al–Si bond lengths are 2.49 Å. The Al–H bond length is 1.75 Å. Si4- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and three equivalent Al3+ atoms. H1- is bonded to three equivalent Sr2+ and one Al3+ atom to form distorted corner-sharing HSr3Al tetrahedra.
DOI: 10.17188/1275733
title: Materials Data on NbP2Se2Cl5 by Materials Project

description: NbCl5(PSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight niobium(v) chloride molecules and four PSe clusters. In each PSe cluster, there are four inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the third P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the fourth P2+ site, P2+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P2+ atoms.
DOI: 10.17188/1275734
title: Materials Data on Ca10(Al2Ge3)3 by Materials Project

description: Ca10(Al2Ge3)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.02–3.41 Å. In the second Ca site, Ca is bonded in a distorted see-saw-like geometry to two equivalent Al and six Ge atoms. Both Ca–Al bond lengths are 3.50 Å. There are a spread of Ca–Ge bond distances ranging from 3.05–3.56 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Al and five Ge atoms. Both Ca–Al bond lengths are 3.14 Å. There are a spread of Ca–Ge bond distances ranging from 2.91–3.33 Å. In the fourth Ca site, Ca is bonded to six equivalent Al and six equivalent Ge atoms to form distorted CaAl6Ge6 cuboctahedra that share edges with six equivalent AlCaGe4 tetrahedra. All Ca–Al bond lengths are 3.54 Å. All Ca–Ge bond lengths are 3.31 Å. In the fifth Ca site, Ca is bonded in a distorted cuboctahedral geometry to six equivalent Al and six equivalent Ge atoms. All Ca–Al bond lengths are 3.49 Å. All Ca–Ge bond lengths are 3.33 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Ca and four Ge atoms to form distorted AlCaGe4 tetrahedra that share corners with three equivalent AlCaGe4 tetrahedra, an edgeedge with one CaAl6Ge6 cuboctahedra, and edges with three equivalent AlCaGe4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.54–2.66 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to five Ca, two equivalent Al, and three Ge atoms. Both Al–Al bond lengths are 3.00 Å. There are two shorter (2.53 Å) and one longer (2.84 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ca and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Al atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ca and two equivalent Al atoms.
DOI: 10.17188/1275735
title: Materials Data on TaPNCl7 by Materials Project

description: TaPNCl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TaPNCl7 clusters. Ta5+ is bonded to one N3- and five Cl1- atoms to form distorted TaNCl5 octahedra that share a cornercorner with one PNCl3 tetrahedra and an edgeedge with one TaNCl5 octahedra. The Ta–N bond length is 1.89 Å. There are a spread of Ta–Cl bond distances ranging from 2.32–2.74 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share a cornercorner with one TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 25°. The P–N bond length is 1.55 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1275736
title: Materials Data on TaNi3 by Materials Project

description: Ni3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent NiTa4Ni8 cuboctahedra, edges with eight equivalent TaNi12 cuboctahedra, edges with sixteen equivalent NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.61 Å) Ta–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight equivalent Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with four equivalent NiTa4Ni8 cuboctahedra, corners with eight equivalent TaNi12 cuboctahedra, edges with twenty-four NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve equivalent NiTa4Ni8 cuboctahedra, edges with eight equivalent TaNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å.
DOI: 10.17188/1275742
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of thirteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275743
title: Materials Data on Pr4C2Cl5 by Materials Project

description: Pr4C2Cl5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to one C+3.50- and six equivalent Cl1- atoms. The Pr–C bond length is 2.28 Å. There are four shorter (2.90 Å) and two longer (3.40 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded to four equivalent C+3.50- and four Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing PrC4Cl4 hexagonal bipyramids. All Pr–C bond lengths are 2.68 Å. There are two shorter (2.98 Å) and two longer (3.00 Å) Pr–Cl bond lengths. C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Pr3+ atoms.
DOI: 10.17188/1275744
title: Materials Data on La5(BN3)2 by Materials Project

description: La5(BN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La+2.40+ sites. In the first La+2.40+ site, La+2.40+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.49–2.82 Å. In the second La+2.40+ site, La+2.40+ is bonded to seven N3- atoms to form distorted LaN7 pentagonal bipyramids that share corners with two equivalent LaN6 octahedra, edges with three equivalent LaN6 octahedra, edges with two equivalent LaN7 pentagonal bipyramids, and faces with two equivalent LaN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of La–N bond distances ranging from 2.51–2.79 Å. In the third La+2.40+ site, La+2.40+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with four equivalent LaN7 pentagonal bipyramids, edges with two equivalent LaN6 octahedra, and edges with six equivalent LaN7 pentagonal bipyramids. There are two shorter (2.49 Å) and four longer (2.65 Å) La–N bond lengths. B3+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both B–N bond lengths are 1.48 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La+2.40+ and one B3+ atom. In the second N3- site, N3- is bonded to six La+2.40+ atoms to form a mixture of edge and corner-sharing NLa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five La+2.40+ and one B3+ atom.