cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282587
title: Materials Data on Na3YCl6 by Materials Project

description: Na3YCl6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent YCl6 octahedra, edges with three equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one YCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.80 Å) and three longer (3.00 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra and edges with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Na–Cl bond lengths are 2.86 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra, corners with six equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Y3+ atom.
DOI: 10.17188/1282588
title: Materials Data on TmPaO4 by Materials Project

description: PaTmO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.09 Å. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.06 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm2Pa2 tetrahedra.
DOI: 10.17188/1282589
title: Materials Data on Y5O4F7 by Materials Project

description: Y5O4F7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing YO3F3 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.17–2.26 Å. There are a spread of Y–F bond distances ranging from 2.23–2.46 Å. In the second Y3+ site, Y3+ is bonded to two O2- and five F1- atoms to form distorted YO2F5 pentagonal bipyramids that share corners with two equivalent YO2F5 pentagonal bipyramids, a cornercorner with one YO3F3 pentagonal pyramid, an edgeedge with one YO2F5 pentagonal bipyramid, and an edgeedge with one YO3F3 pentagonal pyramid. There are one shorter (2.29 Å) and one longer (2.40 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.32 Å. In the third Y3+ site, Y3+ is bonded to two O2- and five F1- atoms to form distorted YO2F5 pentagonal bipyramids that share corners with four YO2F5 pentagonal bipyramids, corners with two equivalent YO3F3 pentagonal pyramids, and an edgeedge with one YO2F5 pentagonal bipyramid. There are one shorter (2.18 Å) and one longer (2.29 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.57 Å. There are a spread of Y–F bond distances ranging from 2.24–2.80 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.58 Å. There are one shorter (2.31 Å) and one longer (2.41 Å) Y–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Y3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Y3+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to four Y3+ atoms.
DOI: 10.17188/1282590
title: Materials Data on CeAgP2 by Materials Project

description: CeAgP2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven P2- atoms. There are a spread of Ce–P bond distances ranging from 2.81–3.06 Å. Ag1+ is bonded in a 6-coordinate geometry to one Ag1+ and five P2- atoms. The Ag–Ag bond length is 2.90 Å. There are a spread of Ag–P bond distances ranging from 2.59–2.96 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 7-coordinate geometry to three equivalent Ce3+, two equivalent Ag1+, and two P2- atoms. There are one shorter (2.22 Å) and one longer (2.66 Å) P–P bond lengths. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Ce3+, three equivalent Ag1+, and one P2- atom.
DOI: 10.17188/1282592
title: Materials Data on Os(OF)2 by Materials Project

description: OsF4(OsO3F)2Os(OF)2 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluoroosmium molecules, two Os(OF)2 clusters, and four OsO3F clusters. In each Os(OF)2 cluster, Os6+ is bonded in a tetrahedral geometry to two O2- and two F1- atoms. Both Os–O bond lengths are 1.70 Å. Both Os–F bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In each OsO3F cluster, Os6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of Os–O bond distances ranging from 1.72–1.75 Å. The Os–F bond length is 1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. F1- is bonded in a single-bond geometry to one Os6+ atom.
DOI: 10.17188/1282593
title: Materials Data on Cu2SiTe3 by Materials Project

description: Cu2SiTe3 is Chalcopyrite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SiTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.61 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SiTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.61 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SiTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.61 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SiTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.60 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Te2- atoms to form SiTe4 tetrahedra that share corners with two equivalent SiTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.54–2.67 Å. In the second Si4+ site, Si4+ is bonded to four Te2- atoms to form SiTe4 tetrahedra that share corners with two equivalent SiTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.55–2.67 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two Si4+ atoms to form corner-sharing TeCu2Si2 tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra. In the third Te2- site, Te2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra. In the fourth Te2- site, Te2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra. In the fifth Te2- site, Te2- is bonded to two Cu1+ and two Si4+ atoms to form corner-sharing TeCu2Si2 tetrahedra. In the sixth Te2- site, Te2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra.
DOI: 10.17188/1282594
title: Materials Data on Na2UI6 by Materials Project

description: Na2UI6 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent I1- atoms. All Na–I bond lengths are 3.54 Å. U4+ is bonded in an octahedral geometry to six equivalent I1- atoms. All U–I bond lengths are 3.00 Å. I1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.
DOI: 10.17188/1282595
title: Materials Data on In4SnS8 by Materials Project

description: SnIn4S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent SnS6 octahedra and corners with nine equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.51 Å) and three longer (2.55 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.52 Å) and three longer (2.72 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fourth S2- site, S2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SIn3Sn tetrahedra.
DOI: 10.17188/1282596
title: Materials Data on FeSbO4 (SG:65) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1282599
title: Materials Data on K6InP3 by Materials Project

description: K6InP3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four P3- atoms. The K–K bond length is 3.43 Å. There are a spread of K–P bond distances ranging from 3.29–3.68 Å. In the second K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.24–3.46 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two K1+ and four P3- atoms. The K–K bond length is 3.39 Å. There are a spread of K–P bond distances ranging from 3.33–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.29–3.60 Å. In the fifth K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.43–3.50 Å. In the sixth K1+ site, K1+ is bonded in a distorted trigonal planar geometry to one K1+ and three P3- atoms. There are a spread of K–P bond distances ranging from 3.35–3.47 Å. In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.55–2.60 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the third P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom.
DOI: 10.17188/1282600
title: Materials Data on Sr5Ti5O13 by Materials Project

description: Sr5Ti5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. In the second 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 2.66–2.94 Å. In the third 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 2.61–3.02 Å. There are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra and corners with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share a cornercorner with one TiO6 octahedra and corners with four TiO5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms.
DOI: 10.17188/1282602
title: Materials Data on Yb3DySb3 by Materials Project

description: Yb3DySb3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent DySb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are three shorter (3.15 Å) and three longer (3.38 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent DySb6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are three shorter (3.16 Å) and three longer (3.34 Å) Yb–Sb bond lengths. In the third Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent DySb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are three shorter (3.15 Å) and three longer (3.38 Å) Yb–Sb bond lengths. Dy3+ is bonded to six equivalent Sb3- atoms to form distorted DySb6 octahedra that share corners with six equivalent DySb6 octahedra, corners with nine YbSb6 octahedra, edges with six YbSb6 octahedra, and faces with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are three shorter (3.10 Å) and three longer (3.36 Å) Dy–Sb bond lengths. Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids.
DOI: 10.17188/1282603
title: Materials Data on Eu(GdS2)2 by Materials Project

description: EuGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent GdS8 hexagonal bipyramids, corners with four equivalent EuS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent GdS8 hexagonal bipyramids, and faces with four equivalent EuS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.80–3.04 Å. Eu2+ is bonded to eight equivalent S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.05 Å) Eu–S bond lengths. S2- is bonded to four equivalent Gd3+ and two equivalent Eu2+ atoms to form a mixture of distorted face, edge, and corner-sharing SEu2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1282604
title: Materials Data on Pr2PbSe4 by Materials Project

description: Pr2PbSe4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Pr3+ is bonded to eight equivalent Se2- atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent PrSe8 hexagonal bipyramids, corners with four equivalent PbSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, faces with four equivalent PrSe8 hexagonal bipyramids, and faces with four equivalent PbSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.26 Å. Pb2+ is bonded to eight equivalent Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PbSe8 hexagonal bipyramids, and faces with eight equivalent PrSe8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.28 Å) Pb–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282606
title: Materials Data on Ca16HN8 by Materials Project

description: Ca16N8H crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.44 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the third Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.48 Å. In the fifth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the seventh Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the eighth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the ninth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Ca–N bond lengths. In the tenth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the eleventh Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.44 Å. In the twelfth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Ca–N bond lengths. There are six inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the second N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the third N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fourth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fifth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the sixth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. H is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.
DOI: 10.17188/1282610
title: Materials Data on Mn(CuCl2)2 (SG:38) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations