cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280949
title: Materials Data on BaHo2ZnO5 by Materials Project

description: BaHo2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.32 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five HoO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.30–2.37 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with four equivalent HoO7 pentagonal bipyramids, edges with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one HoO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.30–2.39 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent HoO7 pentagonal bipyramids, edges with three HoO7 pentagonal bipyramids, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Ho3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OBa3Ho2Zn octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Ho3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Ho3+, and one Zn2+ atom.
DOI: 10.17188/1280950
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 is Hausmannite structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.17 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1280952
title: Materials Data on K2Rb2Re6S13 by Materials Project

description: Rb2K2Re6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.16–3.81 Å. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.11–3.51 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.45 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, one K1+, and three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.11 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.13 Å.
DOI: 10.17188/1280953
title: Materials Data on Cs4Re6Se13 by Materials Project

description: Cs4Re6Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven Se2- atoms. The Cs–Cs bond length is 4.02 Å. There are a spread of Cs–Se bond distances ranging from 3.50–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.47–3.91 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.69 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.60 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.67+, and one Se2- atom. The Se–Se bond length is 2.49 Å. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.67+ atom.
DOI: 10.17188/1280954
title: Materials Data on InCo3(CO)12 by Materials Project

description: In(Co(CO)4)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four indium molecules and twelve Co(CO)4 clusters. In each Co(CO)4 cluster, Co+1.67+ is bonded in a distorted trigonal pyramidal geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.78 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co+1.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Co+1.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co+1.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co+1.67+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1280955
title: Materials Data on Se5SO3F by Materials Project

description: (Se)5SO3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of forty selenium molecules and eight SO3F clusters. In each SO3F cluster, S2- is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1280956
title: Materials Data on Fe7(P2O7)4 (SG:20) 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: 10.17188/1280957
title: Materials Data on KIn(MoO4)2 by Materials Project

description: KIn(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.38 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom.
DOI: 10.17188/1280958
title: Materials Data on Pr6Si4Ni7 by Materials Project

description: Pr6Ni7Si4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to five Ni and four equivalent Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.80–3.53 Å. There are two shorter (3.13 Å) and two longer (3.17 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 8-coordinate geometry to seven Ni and four Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.82–3.46 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.28 Å. In the third Pr site, Pr is bonded to eight Ni and four equivalent Si atoms to form a mixture of distorted edge and face-sharing PrSi4Ni8 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 2.95–3.38 Å. All Pr–Si bond lengths are 3.26 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to six Ni and four Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.84–3.41 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.39 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Pr, one Ni, and three Si atoms. The Ni–Ni bond length is 2.68 Å. There are a spread of Ni–Si bond distances ranging from 2.31–2.36 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr, two equivalent Ni, and one Si atom. There are one shorter (2.52 Å) and one longer (2.56 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 7-coordinate geometry to four Pr, one Ni, and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.38 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to seven Pr and two equivalent Si atoms. Both Ni–Si bond lengths are 2.63 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Pr and four Ni atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Pr and four Ni atoms.
DOI: 10.17188/1280960
title: Materials Data on Mn14Si23 by Materials Project

description: Mn14Si23 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 10-coordinate geometry to ten Si+1.22- atoms. There are a spread of Mn–Si bond distances ranging from 2.64–2.94 Å. In the second Mn2+ site, Mn2+ is bonded in a 11-coordinate geometry to eleven Si+1.22- atoms. There are a spread of Mn–Si bond distances ranging from 2.54–3.06 Å. In the third Mn2+ site, Mn2+ is bonded in a 1-coordinate geometry to one Mn2+ and ten Si+1.22- atoms. The Mn–Mn bond length is 2.52 Å. There are a spread of Mn–Si bond distances ranging from 2.34–2.96 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight Si+1.22- atoms. There are a spread of Mn–Si bond distances ranging from 2.28–2.50 Å. In the fifth Mn2+ site, Mn2+ is bonded in a 10-coordinate geometry to ten Si+1.22- atoms. There are a spread of Mn–Si bond distances ranging from 2.44–2.96 Å. In the sixth Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to seven Si+1.22- atoms. There are a spread of Mn–Si bond distances ranging from 2.21–2.80 Å. In the seventh Mn2+ site, Mn2+ is bonded to one Mn2+ and six Si+1.22- atoms to form distorted corner-sharing MnMnSi6 hexagonal pyramids. The Mn–Mn bond length is 2.18 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.50 Å. There are nine inequivalent Si+1.22- sites. In the first Si+1.22- site, Si+1.22- is bonded in a 4-coordinate geometry to four Mn2+ and six Si+1.22- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.49 Å. In the second Si+1.22- site, Si+1.22- is bonded in a 10-coordinate geometry to five Mn2+ and five Si+1.22- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.69 Å. In the third Si+1.22- site, Si+1.22- is bonded in a 11-coordinate geometry to six Mn2+ and five Si+1.22- atoms. There are two shorter (2.41 Å) and two longer (2.58 Å) Si–Si bond lengths. In the fourth Si+1.22- site, Si+1.22- is bonded in a distorted bent 150 degrees geometry to six Mn2+ and five Si+1.22- atoms. There are one shorter (2.56 Å) and two longer (2.68 Å) Si–Si bond lengths. In the fifth Si+1.22- site, Si+1.22- is bonded to six Mn2+ and six Si+1.22- atoms to form edge-sharing SiMn6Si6 cuboctahedra. All Si–Si bond lengths are 2.39 Å. In the sixth Si+1.22- site, Si+1.22- is bonded in a distorted single-bond geometry to five Mn2+ and four Si+1.22- atoms. Both Si–Si bond lengths are 2.70 Å. In the seventh Si+1.22- site, Si+1.22- is bonded in a 12-coordinate geometry to six Mn2+ and six Si+1.22- atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.66 Å. In the eighth Si+1.22- site, Si+1.22- is bonded in a 2-coordinate geometry to six Mn2+ and four Si+1.22- atoms. Both Si–Si bond lengths are 2.39 Å. In the ninth Si+1.22- site, Si+1.22- is bonded in a 11-coordinate geometry to five Mn2+ and six Si+1.22- atoms. There are one shorter (2.27 Å) and one longer (2.72 Å) Si–Si bond lengths.
DOI: 10.17188/1280961
title: Materials Data on NbTe4 by Materials Project

description: NbTe4 crystallizes in the tetragonal P4 space group. The structure is one-dimensional and consists of two NbTe4 ribbons oriented in the (0, 0, 1) direction. there are six inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.82 Å) and four longer (3.00 Å) Nb–Te bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.83 Å) and four longer (2.99 Å) Nb–Te bond lengths. In the third Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.83 Å) and four longer (2.99 Å) Nb–Te bond lengths. In the fourth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are four shorter (2.82 Å) and four longer (2.99 Å) Nb–Te bond lengths. In the fifth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. All Nb–Te bond lengths are 2.92 Å. In the sixth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. All Nb–Te bond lengths are 2.92 Å. There are six inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the second Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the third Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fourth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the fifth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the sixth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms.
DOI: 10.17188/1280962
title: Materials Data on PCN2Cl3 by Materials Project

description: CPN2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CPN2Cl3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.30 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1280964
title: Materials Data on BaMg(CO3)2 by Materials Project

description: BaMg(CO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent MgO6 octahedra. All Ba–O bond lengths are 2.98 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share edges with six equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom.