cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296775
title: Materials Data on ZnPH5C2N4O3 by Materials Project

description: ZnC2PN4H5O3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two ZnC2PN4H5O3 ribbons oriented in the (0, 0, 1) direction. Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with three equivalent PHO3 tetrahedra. The Zn–N bond length is 1.96 Å. There is two shorter (1.96 Å) and one longer (2.01 Å) Zn–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnNO3 tetrahedra. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C3+ atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1296776
title: Materials Data on Cu2H3NO6 by Materials Project

description: Cu2(OH)3NO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Cu2(OH)3NO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom.
DOI: 10.17188/1296822
title: Materials Data on BaCa2I6 by Materials Project

description: BaCa2I6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.56 Å) and four longer (3.60 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.54 Å) and four longer (3.62 Å) Ba–I bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form distorted corner-sharing CaI6 tetrahedra. There are four shorter (3.12 Å) and two longer (3.83 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.11–3.42 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ca2+ atoms.
DOI: 10.17188/1296823
title: Materials Data on Ba2CaI6 by Materials Project

description: Ba2CaI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–3.80 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.03–3.18 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one Ca2+ atom to form distorted IBa3Ca trigonal pyramids that share corners with two equivalent IBa4 tetrahedra, corners with two equivalent IBa3Ca trigonal pyramids, and edges with two equivalent IBa4 tetrahedra. In the third I1- site, I1- is bonded to four Ba2+ atoms to form distorted IBa4 tetrahedra that share corners with two equivalent IBa4 tetrahedra, corners with two equivalent IBa3Ca trigonal pyramids, an edgeedge with one IBa4 tetrahedra, and edges with two equivalent IBa3Ca trigonal pyramids. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ca2+ atom.
DOI: 10.17188/1296824
title: Materials Data on ZrU9O20 by Materials Project

description: U9ZrO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.36 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.36 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.28 Å) Zr–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.
DOI: 10.17188/1296826
title: Materials Data on Al11AgO17 by Materials Project

description: AgAl11O17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.75 Å) and two longer (2.89 Å) Ag–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.03 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Al–O bond distances ranging from 1.70–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ag1+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.
DOI: 10.17188/1296827
title: Materials Data on Ba2CaI6 by Materials Project

description: Ba2CaI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent CaI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ba–I bond distances ranging from 3.42–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.37–4.13 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI7 pentagonal bipyramids, an edgeedge with one CaI6 octahedra, and an edgeedge with one BaI7 pentagonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.07–3.31 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing IBa3Ca tetrahedra. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded to three Ba2+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing IBa3Ca tetrahedra. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.
DOI: 10.17188/1296828
title: Materials Data on Ba5Nb5O14 by Materials Project

description: Ba5Nb5O14 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with six NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.90–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.92–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–2.96 Å. There are three inequivalent Nb+3.60+ sites. In the first Nb+3.60+ site, Nb+3.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.07–2.10 Å. In the second Nb+3.60+ site, Nb+3.60+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Nb–O bond distances ranging from 2.06–2.09 Å. In the third Nb+3.60+ site, Nb+3.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.07–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+3.60+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+3.60+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+3.60+ atoms.
DOI: 10.17188/1296829
title: Materials Data on Ba2Ca7I18 by Materials Project

description: Ba2Ca7I18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.23 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Ca–I bond distances ranging from 3.08–3.28 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ca–I bond distances ranging from 3.12–3.20 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ca–I bond distances ranging from 3.11–3.23 Å. In the fourth Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Ca–I bond distances ranging from 3.07–3.25 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ca2+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the seventh I1- site, I1- is bonded in an L-shaped geometry to two Ca2+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and three Ca2+ atoms. In the ninth I1- site, I1- is bonded to two equivalent Ba2+ and two Ca2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Ca2 trigonal pyramids.
DOI: 10.17188/1296830
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ba–I bond distances ranging from 3.31–3.65 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ba–I bond distances ranging from 3.30–3.62 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ca–I bond distances ranging from 2.99–3.30 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ca–I bond distances ranging from 2.99–3.32 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ca2+ atoms.
DOI: 10.17188/1296831
title: Materials Data on BaCa2I6 by Materials Project

description: BaCa2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.39–3.95 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ca–I bond distances ranging from 3.07–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ca–I bond distances ranging from 3.11–3.33 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Ca2+ atoms.
DOI: 10.17188/1296834
title: Materials Data on Ba2CaI6 by Materials Project

description: Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ba–I bond distances ranging from 3.45–3.54 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ca–I bond distances ranging from 3.15–3.26 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ba2+ atoms.