cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205252
title: Materials Data on Ba3(CrS3)2 by Materials Project

description: Ba3(CrS3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with two equivalent CrS6 octahedra, corners with two equivalent CrS6 pentagonal pyramids, edges with four equivalent BaS8 hexagonal bipyramids, edges with three equivalent CrS6 pentagonal pyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.21–3.29 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent BaS8 hexagonal bipyramids, faces with six equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 pentagonal pyramids. All Cr–S bond lengths are 2.44 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form distorted CrS6 pentagonal pyramids that share corners with six equivalent BaS8 hexagonal bipyramids, edges with nine equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. All Cr–S bond lengths are 2.50 Å. S2- is bonded to four equivalent Ba2+ and two Cr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1205253
title: Materials Data on Ba3(BN2)2 by Materials Project

description: Ba3(BN2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.09 Å. In the third Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.85–3.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom.
DOI: 10.17188/1205254
title: Materials Data on Sr2Al6O11 by Materials Project

description: Sr2Al6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (2.03 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.93 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and three Al3+ atoms to form distorted corner-sharing OSrAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.
DOI: 10.17188/1205256
title: Materials Data on Ag3PSe4 by Materials Project

description: Ag3PSe4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.70 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.67–2.72 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with twelve AgSe4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.28 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SeAg3P tetrahedra. In the second Se2- site, Se2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SeAg3P tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SeAg3P tetrahedra.
DOI: 10.17188/1205257
title: Materials Data on Sm(GaPd)2 by Materials Project

description: Sm(PdGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ga atoms. All Sm–Pd bond lengths are 3.38 Å. All Sm–Ga bond lengths are 3.28 Å. Pd is bonded to four equivalent Sm and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing PdSm4Ga4 tetrahedra. All Pd–Ga bond lengths are 2.53 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Pd, and one Ga atom. The Ga–Ga bond length is 2.55 Å.
DOI: 10.17188/1205258
title: Materials Data on Mg2Ga5Cu6 by Materials Project

description: Mg2Cu6Ga5 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to one Mg, six equivalent Cu, and eight Ga atoms. The Mg–Mg bond length is 3.01 Å. There are four shorter (2.85 Å) and two longer (2.86 Å) Mg–Cu bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.97–3.17 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Mg, five equivalent Cu, and four Ga atoms to form distorted CuMg3Ga4Cu5 cuboctahedra that share corners with six equivalent CuMg3Ga4Cu5 cuboctahedra, an edgeedge with one CuMg3Ga4Cu5 cuboctahedra, a faceface with one GaCu12 cuboctahedra, and faces with eleven equivalent CuMg3Ga4Cu5 cuboctahedra. There are four shorter (2.65 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.47–2.55 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Cu and six Ga atoms. All Cu–Cu bond lengths are 2.64 Å. There are four shorter (2.56 Å) and two longer (2.66 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg, six Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to four equivalent Mg, four Cu, and five Ga atoms. The Ga–Ga bond length is 2.71 Å. In the third Ga site, Ga is bonded to twelve equivalent Cu atoms to form GaCu12 cuboctahedra that share faces with twelve equivalent CuMg3Ga4Cu5 cuboctahedra.
DOI: 10.17188/1205259
title: Materials Data on TbCoSn2 by Materials Project

description: TbCoSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Co and ten Sn atoms. All Tb–Co bond lengths are 3.35 Å. There are a spread of Tb–Sn bond distances ranging from 3.30–3.69 Å. Co is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.41–2.56 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Tb, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.85 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Co atoms.
DOI: 10.17188/1205260
title: Materials Data on ErCoSn2 by Materials Project

description: ErCoSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Co and ten Sn atoms. All Er–Co bond lengths are 3.26 Å. There are a spread of Er–Sn bond distances ranging from 3.27–3.79 Å. Co is bonded in a 9-coordinate geometry to four equivalent Er and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.42–2.58 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Co atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Er, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.83 Å.
DOI: 10.17188/1205261
title: Materials Data on UAl4Co by Materials Project

description: UCoAl4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to two equivalent Co and thirteen Al atoms. Both U–Co bond lengths are 2.75 Å. There are a spread of U–Al bond distances ranging from 2.99–3.26 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to three equivalent U and six equivalent Al atoms. All Co–Al bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.35 Å) and six longer (2.56 Å) Co–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to three equivalent U, one Co, and eight Al atoms. There are four shorter (2.77 Å) and four longer (2.91 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Co, and eight Al atoms. There are two shorter (2.67 Å) and two longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a distorted water-like geometry to four equivalent U, two equivalent Co, and six Al atoms. There are two shorter (2.70 Å) and one longer (2.89 Å) Al–Al bond lengths.
DOI: 10.17188/1205262
title: Materials Data on LaGa6Pd by Materials Project

description: LaPdGa6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are eight shorter (3.37 Å) and eight longer (3.43 Å) La–Ga bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. The Ga–Ga bond length is 2.44 Å.
DOI: 10.17188/1205263
title: Materials Data on DyB2Ru3 by Materials Project

description: DyRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Ru, and six equivalent B atoms. Both Dy–Dy bond lengths are 3.04 Å. All Dy–Ru bond lengths are 3.15 Å. All Dy–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Dy and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ru atoms.
DOI: 10.17188/1205264
title: Materials Data on Y6CoBi2 by Materials Project

description: Y6CoBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Y–Co bond lengths are 2.84 Å. Both Y–Bi bond lengths are 3.32 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Y–Co bond length is 3.32 Å. All Y–Bi bond lengths are 3.31 Å. Co is bonded in a 9-coordinate geometry to nine Y atoms. Bi is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1205265
title: Materials Data on Ho6CoBi2 by Materials Project

description: Ho6CoBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Ho–Co bond lengths are 2.81 Å. Both Ho–Bi bond lengths are 3.30 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Ho–Co bond length is 3.29 Å. All Ho–Bi bond lengths are 3.28 Å. Co is bonded in a 9-coordinate geometry to nine Ho atoms. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1205266
title: Materials Data on Ga5Rh3 by Materials Project

description: Rh3Ga5 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.46–2.80 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.51–2.69 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.48–2.75 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the third Ga site, Ga is bonded in a 5-coordinate geometry to five Rh atoms. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to six Rh atoms. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to five Rh atoms.
DOI: 10.17188/1205267
title: Materials Data on La(NO2)3 by Materials Project

description: La(NO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.56–2.66 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one N3+ atom.
DOI: 10.17188/1205268
title: Materials Data on LaB5O9 by Materials Project

description: LaB5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.76 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1205269
title: Materials Data on CsAs4F13 by Materials Project

description: CsAs4F13 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.58 Å. As3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.78–2.48 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one As3+ atom. In the third F1- site, F1- is bonded in a tetrahedral geometry to four equivalent As3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one As3+ atom.
DOI: 10.17188/1205270
title: Materials Data on Hg4As2O7 by Materials Project

description: Hg4As2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.60 Å. There are a spread of Hg–O bond distances ranging from 2.31–2.98 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.84 Å. In the second As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.
DOI: 10.17188/1205271
title: Materials Data on ErB2Ru3 by Materials Project

description: ErRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Er, twelve equivalent Ru, and six equivalent B atoms. Both Er–Er bond lengths are 3.03 Å. All Er–Ru bond lengths are 3.14 Å. All Er–B bond lengths are 3.17 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Er and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ru atoms.
DOI: 10.17188/1205272
title: Materials Data on AlI3 by Materials Project

description: AlI3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ac1mi10q molecules. Al3+ is bonded to four I1- atoms to form edge-sharing AlI4 tetrahedra. There are a spread of Al–I bond distances ranging from 2.49–2.68 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1205273
title: Materials Data on Na4SiSe4 by Materials Project

description: Na4SiSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.87 Å) and two longer (3.15 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.10 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.92–3.23 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded to five Na1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom.