cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732971
title: Materials Data on MgTi5 by Materials Project

description: MgTi5 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve equivalent TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.09 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with eighteen TiMg3Ti9 cuboctahedra, a faceface with one MgMg6Ti6 cuboctahedra, and faces with nineteen TiMg3Ti9 cuboctahedra. There are three shorter (2.90 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eighteen TiTi12 cuboctahedra, and faces with twenty TiMg3Ti9 cuboctahedra. There are three shorter (2.90 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the fourth Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with eighteen TiMg3Ti9 cuboctahedra, a faceface with one MgMg6Ti6 cuboctahedra, and faces with nineteen TiMg3Ti9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.96 Å) Ti–Ti bond lengths.
DOI: 10.17188/1732973
title: Materials Data on Ca4Mn3CrO10 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: 10.17188/1732974
title: Materials Data on U3O11 by Materials Project

description: U3O11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with two equivalent UO6 square pyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 square pyramid. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. In the second U site, U is bonded to six O atoms to form a mixture of distorted corner and edge-sharing UO6 square pyramids. There are a spread of U–O bond distances ranging from 1.87–2.93 Å. There are six inequivalent O sites. In the first O site, O is bonded in a linear geometry to one U and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a 3-coordinate geometry to three U atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1732975
title: Materials Data on BaNa3(PO4)2 by Materials Project

description: Na3Ba(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to one O atom. The Na–O bond length is 2.39 Å. In the second Na site, Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Na–O bond lengths are 2.30 Å. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are six shorter (2.78 Å) and six longer (3.25 Å) Ba–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Na, three equivalent Ba, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one P atom.
DOI: 10.17188/1732976
title: Materials Data on Na2H18SO9 by Materials Project

description: Na(H2O)5Na(H2O)4S crystallizes in the tetragonal P4_322 space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules; one Na(H2O)4 ribbon oriented in the (0, 0, 1) direction; and one Na(H2O)5 ribbon oriented in the (0, 0, 1) direction. In the Na(H2O)4 ribbon, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the Na(H2O)5 ribbon, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. There are five 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 1.00 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. In the fourth 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 fifth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.
DOI: 10.17188/1732977
title: Materials Data on RbMnO2 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: 10.17188/1732978
title: Materials Data on K3Be by Materials Project

description: (K)3Be is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four beryllium molecules and one K framework. In the K framework, there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent K atoms. All K–K bond lengths are 3.88 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1732979
title: Materials Data on Cu3N by Materials Project

description: Cu3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight copper molecules, and one Cu16N7 framework. In the Cu16N7 framework, there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the sixth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the eighth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the ninth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the eleventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the twelfth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the third N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six Cu1+ atoms.
DOI: 10.17188/1732980
title: Materials Data on K(V3S4)2 by Materials Project

description: K(V3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.10 Å. V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent V+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.
DOI: 10.17188/1732981
title: Materials Data on Fe(SiO3)2 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: 10.17188/1732982
title: Materials Data on Li2ZnCr3(SO4)6 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: 10.17188/1732983
title: Materials Data on TiCoNiSn by Materials Project

description: TiCoNiSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Co, four equivalent Ni, and six equivalent Sn atoms. All Ti–Co bond lengths are 2.64 Å. All Ti–Ni bond lengths are 2.64 Å. All Ti–Sn bond lengths are 3.05 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Co–Sn bond lengths are 2.64 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.64 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Ti, four equivalent Co, and four equivalent Ni atoms.
DOI: 10.17188/1732986
title: Materials Data on Rb2HgRhF6 by Materials Project

description: Rb2RhHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RhF6 octahedra, and faces with four equivalent HgF6 octahedra. All Rb–F bond lengths are 3.20 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 2.05 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.46 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Rh3+, and one Hg1+ atom.
DOI: 10.17188/1732987
title: Materials Data on K2AlAgF6 by Materials Project

description: K2AgAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent AgF6 octahedra, and faces with four equivalent AlF6 octahedra. All K–F bond lengths are 3.03 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.43 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Ag1+, and one Al3+ atom.
DOI: 10.17188/1732988
title: Materials Data on Cs2HgC2SI4O by Materials Project

description: Cs2HgC2SOI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and six I1- atoms. The Cs–O bond length is 3.04 Å. There are a spread of Cs–I bond distances ranging from 3.87–4.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one S2- and five I1- atoms. The Cs–S bond length is 3.93 Å. There are a spread of Cs–I bond distances ranging from 3.79–4.32 Å. Hg2+ is bonded in a tetrahedral geometry to one C2+ and three I1- atoms. The Hg–C bond length is 2.16 Å. There are a spread of Hg–I bond distances ranging from 2.83–2.94 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted bent 150 degrees geometry to one C2+ and one S2- atom. The C–C bond length is 1.24 Å. The C–S bond length is 1.68 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one Hg2+ and one C2+ atom. S2- is bonded in a distorted single-bond geometry to one Cs1+, one C2+, one O2-, and one I1- atom. The S–O bond length is 1.49 Å. The S–I bond length is 2.64 Å. O2- is bonded in a 1-coordinate geometry to one Cs1+ and one S2- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+ and one S2- atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom.
DOI: 10.17188/1732989
title: Materials Data on K3B12H12Br by Materials Project

description: K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight hydrogen molecules and one K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four B1- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) K–B bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent B1- and two equivalent H+0.83+ atoms. Both K–B bond lengths are 3.33 Å. Both K–H bond lengths are 2.43 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a 6-coordinate geometry to one K1+ and five B1- atoms. There are a spread of B–B bond distances ranging from 1.68–1.76 Å. In the second B1- site, B1- is bonded in a 1-coordinate geometry to one K1+, five B1-, and one H+0.83+ atom. There are a spread of B–B bond distances ranging from 1.68–1.82 Å. The B–H bond length is 1.50 Å. In the third B1- site, B1- is bonded in a 6-coordinate geometry to one K1+ and five B1- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a distorted single-bond geometry to five B1- and one H+0.83+ atom. The B–H bond length is 1.22 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B1- and one Br1- atom. The H–Br bond length is 2.28 Å. In the second H+0.83+ site, H+0.83+ is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent B1- atoms. Br1- is bonded in a distorted linear geometry to two equivalent H+0.83+ atoms.
DOI: 10.17188/1732990
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Pb–S bond distances ranging from 2.72–3.02 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Pb–S bond distances ranging from 2.79–3.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form a mixture of edge and corner-sharing SPb5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pb2+ atoms.
DOI: 10.17188/1732991
title: Materials Data on Sr3(MnN2)2 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: 10.17188/1732992
title: Materials Data on Ta3MnN6 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: 10.17188/1732994
title: Materials Data on Li17Cr2O12 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: 10.17188/1732995
title: Materials Data on Th2(Al3Ni2)5 by Materials Project

description: Th2Ni10Al15 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Th–Ni bond distances ranging from 3.05–3.38 Å. There are a spread of Th–Al bond distances ranging from 3.18–3.43 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Th, one Ni, and six Al atoms. The Ni–Ni bond length is 2.54 Å. There are a spread of Ni–Al bond distances ranging from 2.40–2.51 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Th and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.65 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Th, two equivalent Ni, and two equivalent Al atoms. Both Ni–Al bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.55–2.65 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Th and four Ni atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Al atoms. All Al–Al bond lengths are 2.48 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to one Th, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.74 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Ni and seven Al atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to one Th, four Ni, and two Al atoms.
DOI: 10.17188/1732996
title: Materials Data on LiFeF3 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: 10.17188/1732998
title: Materials Data on Sr3(BN2)2 by Materials Project

description: Sr3(BN2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.47–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–3.06 Å. B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.42–1.55 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Sr2+ and two equivalent B3+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one B3+ atom.