cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203986
title: Materials Data on Bi7RhBr8 by Materials Project

description: RhBi7Br8 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four RhBi7Br8 clusters. Rh is bonded in a pentagonal bipyramidal geometry to seven Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.73–2.76 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.93 Å) and one longer (3.05 Å) Bi–Br bond lengths. In the second Bi site, Bi is bonded to one Rh and four Br atoms to form corner-sharing BiRhBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.87–3.11 Å. In the third Bi site, Bi is bonded to one Rh and four Br atoms to form corner-sharing BiRhBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.10 Å. In the fourth Bi site, Bi is bonded in a distorted water-like geometry to one Rh and one Br atom. The Bi–Br bond length is 2.79 Å. In the fifth Bi site, Bi is bonded in a distorted water-like geometry to one Rh and one Br atom. The Bi–Br bond length is 2.80 Å. In the sixth Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.85 Å) and one longer (3.15 Å) Bi–Br bond lengths. In the seventh Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.91 Å) and one longer (3.02 Å) Bi–Br bond lengths. There are eight inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the third Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventh Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms.
DOI: 10.17188/1203987
title: Materials Data on KAuI4 by Materials Project

description: KAuI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.68–3.86 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four I1- atoms. All Au–I bond lengths are 2.68 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four I1- atoms. All Au–I bond lengths are 2.69 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent K1+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing IK3Au tetrahedra. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to one K1+ and one Au3+ atom.
DOI: 10.17188/1203988
title: Materials Data on LiAuI4 by Materials Project

description: LiAuI4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiAuI4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six I1- atoms to form edge-sharing LiI6 octahedra. There are a spread of Li–I bond distances ranging from 3.01–3.07 Å. Au3+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.68 Å) and two longer (2.70 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Li1+ and one Au3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Au3+ atom.
DOI: 10.17188/1203989
title: Materials Data on RbBiO2 by Materials Project

description: RbBiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.13 Å. Bi3+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.12 Å) and two longer (2.36 Å) Bi–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1203990
title: Materials Data on K3BiO3 by Materials Project

description: K3BiO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. K1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.72–2.91 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.11 Å. O2- is bonded to five equivalent K1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OK5Bi octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1203991
title: Materials Data on Rb3BiO3 by Materials Project

description: Rb3BiO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.94 Å) and three longer (3.17 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.95 Å) and three longer (3.13 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Rb–O bond lengths are 2.78 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.10 Å. O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Bi3+ atom.
DOI: 10.17188/1203992
title: Materials Data on BrNO3 by Materials Project

description: BrONO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two BrONO2 ribbons oriented in the (0, 0, 1) direction. N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one Br5+ atom. The O–Br bond length is 2.02 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one Br5+ atom. The O–Br bond length is 2.16 Å. Br5+ is bonded in a linear geometry to two O2- atoms.
DOI: 10.17188/1203993
title: Materials Data on NaSnP by Materials Project

description: NaSnP is trigonal omega-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two NaSnP sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a distorted T-shaped geometry to three equivalent P3- atoms. All Na–P bond lengths are 2.98 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent P3- atoms. All Sn–P bond lengths are 2.63 Å. P3- is bonded to three equivalent Na1+ and three equivalent Sn2+ atoms to form edge-sharing PNa3Sn3 octahedra.
DOI: 10.17188/1203994
title: Materials Data on CsBi3S5 by Materials Project

description: CsBi3S5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–4.06 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Bi–S bond distances ranging from 2.69–3.15 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Bi–S bond distances ranging from 2.64–3.18 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Bi–S bond distances ranging from 2.80–2.89 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SCs2Bi3 trigonal bipyramids that share corners with three SBi6 octahedra, corners with four equivalent SCsBi3 tetrahedra, edges with five SCs3Bi3 octahedra, and edges with two equivalent SCs2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–22°. In the second S2- site, S2- is bonded to three equivalent Cs1+ and three Bi3+ atoms to form distorted SCs3Bi3 octahedra that share corners with two equivalent SBi6 octahedra, a cornercorner with one SCsBi3 tetrahedra, corners with two equivalent SCs2Bi3 trigonal bipyramids, edges with seven SCs3Bi3 octahedra, edges with two equivalent SCsBi3 tetrahedra, and edges with three equivalent SCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the fourth S2- site, S2- is bonded to six Bi3+ atoms to form SBi6 octahedra that share corners with two equivalent SCs3Bi3 octahedra, corners with three equivalent SCsBi3 tetrahedra, a cornercorner with one SCs2Bi3 trigonal bipyramid, edges with seven SCs3Bi3 octahedra, an edgeedge with one SCsBi3 tetrahedra, and edges with two equivalent SCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth S2- site, S2- is bonded to one Cs1+ and three Bi3+ atoms to form distorted SCsBi3 tetrahedra that share corners with four SCs3Bi3 octahedra, corners with two equivalent SCsBi3 tetrahedra, corners with four equivalent SCs2Bi3 trigonal bipyramids, and edges with three SBi6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°.
DOI: 10.17188/1203996
title: Materials Data on CeSiI by Materials Project

description: CeSiI crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CeSiI sheet oriented in the (0, 0, 1) direction. Ce is bonded in a 9-coordinate geometry to six equivalent Si and three equivalent I atoms. There are three shorter (3.05 Å) and three longer (3.11 Å) Ce–Si bond lengths. All Ce–I bond lengths are 3.23 Å. Si is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Si atoms. All Si–Si bond lengths are 2.40 Å. I is bonded in a 3-coordinate geometry to three equivalent Ce atoms.
DOI: 10.17188/1203997
title: Materials Data on Ag5CF4 by Materials Project

description: Ag5CF4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are six inequivalent Ag+1.20+ sites. In the first Ag+1.20+ site, Ag+1.20+ is bonded in a 5-coordinate geometry to one C2- and four F1- atoms. The Ag–C bond length is 2.15 Å. There are a spread of Ag–F bond distances ranging from 2.33–2.69 Å. In the second Ag+1.20+ site, Ag+1.20+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.38–2.68 Å. In the third Ag+1.20+ site, Ag+1.20+ is bonded in a 6-coordinate geometry to one C2- and five F1- atoms. The Ag–C bond length is 2.17 Å. There are a spread of Ag–F bond distances ranging from 2.24–2.92 Å. In the fourth Ag+1.20+ site, Ag+1.20+ is bonded in a 6-coordinate geometry to one C2- and five F1- atoms. The Ag–C bond length is 2.16 Å. There are a spread of Ag–F bond distances ranging from 2.21–2.95 Å. In the fifth Ag+1.20+ site, Ag+1.20+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.38 Å) and two longer (2.52 Å) Ag–F bond lengths. In the sixth Ag+1.20+ site, Ag+1.20+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.46–2.96 Å. C2- is bonded in a 4-coordinate geometry to three Ag+1.20+ and one C2- atom. The C–C bond length is 1.32 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Ag+1.20+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six Ag+1.20+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to six Ag+1.20+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ag+1.20+ atoms.
DOI: 10.17188/1203998
title: Materials Data on Cl2O by Materials Project

description: Cl2O crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight chlorine monoxide molecules. O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.73 Å. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1203999
title: Materials Data on BaGdCl5 by Materials Project

description: BaGdCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.58 Å. Gd3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.76–2.95 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Gd tetrahedra.
DOI: 10.17188/1204000
title: Materials Data on Dy(SiAu)2 by Materials Project

description: Dy(AuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded to eight equivalent Si4- atoms to form DySi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent DySi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent DySi8 hexagonal bipyramids. All Dy–Si bond lengths are 3.23 Å. Au+2.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent DySi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent DySi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.56 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Au+2.50+, and one Si4- atom. The Si–Si bond length is 2.30 Å.
DOI: 10.17188/1204001
title: Materials Data on GaTeI7 by Materials Project

description: GaTeI7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two GaTeI7 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to four I1- atoms to form GaI4 tetrahedra that share a cornercorner with one TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–I bond distances ranging from 2.57–2.61 Å. Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one GaI4 tetrahedra and an edgeedge with one GaI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.67 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ga3+ and one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ga3+ and one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ga3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1204003
title: Materials Data on P2SeO3 by Materials Project

description: P2SeO3 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2SeO3 clusters. there are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.05 Å. There is two shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.69 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.70 Å. In the fourth P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.05 Å. There is two shorter (1.62 Å) and one longer (1.64 Å) P–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P4+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one P4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms.
DOI: 10.17188/1204005
title: Materials Data on Si(PH2)4 by Materials Project

description: Si(PH2)4 is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 214424-22-3 molecules. Si4- is bonded in a tetrahedral geometry to four P1- atoms. There are one shorter (2.27 Å) and three longer (2.28 Å) Si–P bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted T-shaped geometry to one Si4- and two H1+ atoms. Both P–H bond lengths are 1.43 Å. In the second P1- site, P1- is bonded in a distorted T-shaped geometry to one Si4- and two H1+ atoms. Both P–H bond lengths are 1.43 Å. In the third P1- site, P1- is bonded in a distorted T-shaped geometry to one Si4- and two H1+ atoms. Both P–H bond lengths are 1.43 Å. In the fourth P1- site, P1- is bonded in a distorted T-shaped geometry to one Si4- and two H1+ atoms. Both P–H bond lengths are 1.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom.
DOI: 10.17188/1204006
title: Materials Data on NaMgF3 by Materials Project

description: NaMgF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.74 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Mg–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Mg2+ atoms to form distorted corner-sharing FNa2Mg2 tetrahedra.
DOI: 10.17188/1204007
title: Materials Data on Ba2EuCl7 by Materials Project

description: Ba2EuCl7 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 nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.18–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.17–3.40 Å. Eu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.76–2.91 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Eu3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Eu tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Eu3+ atom to form a mixture of edge and corner-sharing ClBa3Eu tetrahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Eu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Eu3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Eu3+ atom. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one Eu3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Eu tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Eu3+ atom to form a mixture of edge and corner-sharing ClBa3Eu tetrahedra.
DOI: 10.17188/1204008
title: Materials Data on Na3Hg by Materials Project

description: Na3Hg is alpha bismuth trifluoride structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. There are six shorter (3.35 Å) and two longer (3.38 Å) Na–Na bond lengths. In the second Na site, Na is bonded to four equivalent Na and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Hg4 tetrahedra. There are one shorter (3.29 Å) and three longer (3.38 Å) Na–Hg bond lengths. Hg is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1204009
title: Materials Data on WBr5 by Materials Project

description: WBr5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six WBr5 clusters. W5+ is bonded to six Br1- atoms to form edge-sharing WBr6 octahedra. There are a spread of W–Br bond distances ranging from 2.43–2.68 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom.