cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270352
title: Materials Data on SrCu2(BO3)2 by Materials Project

description: SrCu2(BO3)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are three 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 (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom.
DOI: 10.17188/1270353
title: Materials Data on K4Nb2S10O by Materials Project

description: K4Nb2S10O crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.15–3.86 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.31–3.69 Å. The K–O bond length is 2.89 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to nine S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.70 Å. The K–O bond length is 3.31 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to five S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.34–3.81 Å. The K–O bond length is 2.66 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted single-bond geometry to six S+1.20- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.49–2.92 Å. The Nb–O bond length is 1.80 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.88 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to four K1+ and two Nb5+ atoms. In the second S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the third S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, two Nb5+, and one S+1.20- atom. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the ninth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.
DOI: 10.17188/1270354
title: Materials Data on La3NbSe2(O2F)2 by Materials Project

description: La3NbSe2O4F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five Se2-, three O2-, and one F1- atom. There are two shorter (3.15 Å) and three longer (3.17 Å) La–Se bond lengths. There are two shorter (2.51 Å) and one longer (2.72 Å) La–O bond lengths. The La–F bond length is 2.56 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, two O2-, and five F1- atoms. Both La–Se bond lengths are 3.16 Å. There are one shorter (2.54 Å) and one longer (2.59 Å) La–O bond lengths. There are a spread of La–F bond distances ranging from 2.43–2.63 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to three Se2-, five O2-, and one F1- atom. There are two shorter (3.08 Å) and one longer (3.17 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.54–2.72 Å. The La–F bond length is 2.43 Å. Nb5+ is bonded to one Se2- and five O2- atoms to form distorted corner-sharing NbSeO5 trigonal bipyramids. The Nb–Se bond length is 2.99 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five La3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share a cornercorner with one FLa4 tetrahedra, corners with two equivalent OLa3Nb tetrahedra, and edges with two equivalent FLa4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four La3+ atoms to form distorted FLa4 tetrahedra that share a cornercorner with one OLa3Nb tetrahedra, corners with two equivalent FLa4 tetrahedra, edges with two equivalent OLa3Nb tetrahedra, and edges with two equivalent FLa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three La3+ atoms.
DOI: 10.17188/1270355
title: Materials Data on K2P2O5F2 by Materials Project

description: K2P2O5F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.75–3.06 Å. There are one shorter (3.03 Å) and one longer (3.36 Å) K–F bond lengths. P5+ is bonded to three O2- and one F1- atom to form corner-sharing PO3F tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. The P–F bond length is 1.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1270356
title: Materials Data on ZnGaNO by Materials Project

description: ZnGaNO is Stannite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Zn2+ is bonded to two equivalent N3- and two equivalent O2- atoms to form ZnN2O2 tetrahedra that share corners with four equivalent ZnN2O2 tetrahedra and corners with eight equivalent GaN2O2 tetrahedra. Both Zn–N bond lengths are 1.98 Å. There are one shorter (2.08 Å) and one longer (2.12 Å) Zn–O bond lengths. Ga3+ is bonded to two equivalent N3- and two equivalent O2- atoms to form GaN2O2 tetrahedra that share corners with four equivalent GaN2O2 tetrahedra and corners with eight equivalent ZnN2O2 tetrahedra. Both Ga–N bond lengths are 1.91 Å. Both Ga–O bond lengths are 1.99 Å. N3- is bonded to two equivalent Zn2+ and two equivalent Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four equivalent NZn2Ga2 tetrahedra and corners with eight equivalent OZn2Ga2 tetrahedra. O2- is bonded to two equivalent Zn2+ and two equivalent Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four equivalent OZn2Ga2 tetrahedra and corners with eight equivalent NZn2Ga2 tetrahedra.
DOI: 10.17188/1270357
title: Materials Data on K4LiIO6 by Materials Project

description: K4LiO6I crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.23 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.64–3.00 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.54–2.91 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–2.99 Å. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to five K, one Li, and one I atom. The O–I bond length is 1.94 Å. In the second O site, O is bonded in a 6-coordinate geometry to four K, one Li, and one I atom. The O–I bond length is 1.93 Å. In the third O site, O is bonded in a 5-coordinate geometry to three K, one Li, and one I atom. The O–I bond length is 1.94 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to four K, one Li, and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded to four K and one I atom to form distorted corner-sharing OK4I trigonal bipyramids. The O–I bond length is 1.92 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to five K and one I atom. The O–I bond length is 1.91 Å. I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1270358
title: Materials Data on GdP5O14 by Materials Project

description: GdP5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.50 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom.
DOI: 10.17188/1270360
title: Materials Data on Tb3Se2ClO8 by Materials Project

description: Tb3Se2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.22–2.77 Å. The Tb–Cl bond length is 3.04 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.44 Å. The Tb–Cl bond length is 2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three Tb3+ atoms.
DOI: 10.17188/1270361
title: Materials Data on BaAlBO3F2 by Materials Project

description: BaAlBO3F2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form BaO6F6 cuboctahedra that share edges with six equivalent BaO6F6 cuboctahedra, edges with six equivalent AlO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.99 Å. All Ba–F bond lengths are 2.90 Å. Al3+ is bonded to three equivalent O2- and two equivalent F1- atoms to form AlO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Al–O bond lengths are 1.81 Å. Both Al–F bond lengths are 1.86 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.
DOI: 10.17188/1270362
title: Materials Data on NdCrS2O (SG:12) 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: 10.17188/1270363
title: Materials Data on SrFe2(PO4)2 by Materials Project

description: SrFe2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.41 Å. In the second Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.80 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Fe2+, and one P5+ atom.
DOI: 10.17188/1270365
title: Materials Data on K2Ag2GeS4 by Materials Project

description: K2Ag2GeS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with four equivalent KS6 octahedra, edges with four equivalent KS6 octahedra, and edges with three equivalent GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of K–S bond distances ranging from 3.27–3.49 Å. Ag1+ is bonded in a 2-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.43 Å) and two longer (3.20 Å) Ag–S bond lengths. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share edges with six equivalent KS6 octahedra. All Ge–S bond lengths are 2.26 Å. S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ag1+, and one Ge4+ atom.
DOI: 10.17188/1270366
title: Materials Data on KBi6IO9 by Materials Project

description: KBi6O9I crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent I1- atoms. All K–O bond lengths are 2.89 Å. Both K–I bond lengths are 3.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent I1- atoms. There are two shorter (2.17 Å) and two longer (2.29 Å) Bi–O bond lengths. Both Bi–I bond lengths are 3.71 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.61 Å. In the second O2- site, O2- is bonded to one K1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 trigonal pyramids. I1- is bonded in a 11-coordinate geometry to two equivalent K1+, six equivalent Bi3+, and three equivalent O2- atoms.
DOI: 10.17188/1270367
title: Materials Data on BaZnTeCl2O3 by Materials Project

description: BaZnTeO3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.90 Å. Both Ba–Cl bond lengths are 3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.22 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.68 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to two equivalent O2- and two Cl1- atoms. Both Zn–O bond lengths are 2.03 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is one shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. The Zn–Cl bond length is 2.24 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.91 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa2ZnTe tetrahedra. In the second O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa2ZnTe tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ba2+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1270368
title: Materials Data on BH9(CO)3 by Materials Project

description: B(OCH3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two trimethyl borate molecules. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a bent 120 degrees geometry to one B3+ and one C2- atom.