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DOE OSTI2020

Materials Data on Ni2C5(Cl2O)2 by Materials Project

Ni2C2O2Cl(CCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve chloromethane molecules and four Ni2C2O2Cl clusters. In two of the Ni2C2O2Cl clusters, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.79 Å. The Ni–Cl bond length is 2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. There are two inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Cl1- is bonded in a bent 120 degrees geometry to two Ni2+ atoms. In two of the Ni2C2O2Cl clusters, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted water-like geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. There are two inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Cl1- is bonded in a bent 120 degrees geometry to two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHO2 by Materials Project

FeOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Fe–H bond length is 2.29 Å. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.88–2.01 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the seventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Fe–O bond distances ranging from 1.81–2.19 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the ninth Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.91–2.12 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.14 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Fe–O bond distances ranging from 1.82–2.22 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.51 Å. There are sixteen 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 0.97 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 0.98 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReOF4 by Materials Project

ReOF4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ReOF4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.88–2.36 Å. In the second Re6+ site, Re6+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.88–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Re6+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Re6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11Y5O24 by Materials Project

Dy11Y5O24 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Dy11Y5O24 sheet oriented in the (1, 1, -1) direction. there are eleven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to one Y3+ and four O2- atoms. The Dy–Y bond length is 2.45 Å. There are a spread of Dy–O bond distances ranging from 2.09–2.52 Å. In the second Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to one Dy3+, one Y3+, and eight O2- atoms. The Dy–Dy bond length is 2.35 Å. The Dy–Y bond length is 2.35 Å. There are a spread of Dy–O bond distances ranging from 2.31–2.76 Å. In the third Dy3+ site, Dy3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.06–2.24 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to one Dy3+ and six O2- atoms. The Dy–Dy bond length is 2.35 Å. There are a spread of Dy–O bond distances ranging from 1.91–2.65 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 1.98–2.36 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to one Y3+ and six O2- atoms. The Dy–Y bond length is 2.35 Å. There are a spread of Dy–O bond distances ranging from 1.91–2.65 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.47 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 1.68–2.62 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to three Dy3+ and seven O2- atoms. The Dy–Dy bond length is 2.45 Å. There are a spread of Dy–O bond distances ranging from 2.23–2.72 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 1.71–2.49 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to one Dy3+ and four O2- atoms. There are a spread of Dy–O bond distances ranging from 2.08–2.51 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.48 Å. In the second Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 1.72–2.49 Å. In the third Y3+ site, Y3+ is bonded in a 10-coordinate geometry to three Dy3+ and seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.72 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.48 Å. In the fifth Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 1.69–2.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Y3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Dy3+ and one O2- atom. The O–O bond length is 2.12 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+, one Y3+, and one O2- atom. The O–O bond length is 2.45 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+, one Y3+, and three O2- atoms. There are one shorter (2.18 Å) and one longer (2.56 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Y3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, one Y3+, and one O2- atom. The O–O bond length is 2.56 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+, one Y3+, and one O2- atom. The O–O bond length is 2.18 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, two Y3+, and three O2- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) O–O bond lengths. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Y3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Y3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Y3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and one Y3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Dy3+ and three O2- atoms. The O–O bond length is 2.44 Å. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+, one Y3+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, one Y3+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+, one Y3+, and three O2- atoms. The O–O bond length is 2.12 Å. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, two Y3+, and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKTeH6SO10 by Materials Project

CsKSO4Te(OH)6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.38 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.44 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.04 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one K1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one K1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbU3F10 by Materials Project

RbU3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. All Rb–F bond lengths are 2.79 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent F1- atoms. All Rb–F bond lengths are 2.78 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.35–2.53 Å. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.34–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two U3+ atoms. In the third F1- site, F1- is bonded to one Rb1+ and three U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the fourth F1- site, F1- is bonded to one Rb1+ and three U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the fifth F1- site, F1- is bonded to one Rb1+ and three equivalent U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent U3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH3NCl3 by Materials Project

AlNH3Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AlNH3Cl3 clusters. Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 1.96 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. N3- is bonded in a distorted tetrahedral geometry to one Al3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2NCl9 by Materials Project

W2NCl9 is alpha U-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two W2NCl9 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The W–N bond length is 1.98 Å. All W–Cl bond lengths are 2.31 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The W–N bond length is 1.76 Å. There are a spread of W–Cl bond distances ranging from 2.29–2.93 Å. N3- is bonded in a linear geometry to two W6+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent W6+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf20Co5P11 by Materials Project

Hf20Co5P11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.69 Å. There are a spread of Hf–P bond distances ranging from 2.67–3.19 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.69 Å. There are a spread of Hf–P bond distances ranging from 2.67–3.22 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.68 Å. There are a spread of Hf–P bond distances ranging from 2.68–3.23 Å. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to two Co and three P atoms. There are one shorter (2.64 Å) and one longer (2.79 Å) Hf–Co bond lengths. There are two shorter (2.73 Å) and one longer (3.24 Å) Hf–P bond lengths. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to three Co and three P atoms. There are two shorter (2.61 Å) and one longer (2.73 Å) Hf–Co bond lengths. There are two shorter (2.69 Å) and one longer (2.75 Å) Hf–P bond lengths. In the sixth Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five P atoms. The Hf–Co bond length is 2.74 Å. There are a spread of Hf–P bond distances ranging from 2.66–2.72 Å. In the seventh Hf site, Hf is bonded in a 6-coordinate geometry to two Co and four P atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Hf–Co bond lengths. There are two shorter (2.66 Å) and two longer (2.70 Å) Hf–P bond lengths. In the eighth Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five P atoms. The Hf–Co bond length is 2.74 Å. There are a spread of Hf–P bond distances ranging from 2.65–2.71 Å. In the ninth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.55 Å. There are a spread of Hf–P bond distances ranging from 2.69–2.77 Å. In the tenth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.52 Å. There are a spread of Hf–P bond distances ranging from 2.70–2.78 Å. In the eleventh Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.53 Å. There are a spread of Hf–P bond distances ranging from 2.69–2.78 Å. In the twelfth Hf site, Hf is bonded in a 6-coordinate geometry to three Co and three P atoms. There are two shorter (2.56 Å) and one longer (2.68 Å) Hf–Co bond lengths. There are two shorter (2.74 Å) and one longer (2.82 Å) Hf–P bond lengths. In the thirteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.67 Å) and one longer (2.92 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.67–2.79 Å. In the fourteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.70 Å) and one longer (2.91 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.64–2.78 Å. In the fifteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.66–2.79 Å. In the sixteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.68 Å) and one longer (2.93 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.66–2.78 Å. In the seventeenth Hf site, Hf is bonded to two equivalent Co and three P atoms to form distorted edge-sharing HfCo2P3 trigonal bipyramids. Both Hf–Co bond lengths are 2.61 Å. There are two shorter (2.73 Å) and one longer (2.77 Å) Hf–P bond lengths. In the eighteenth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.66–2.74 Å. In the nineteenth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.66–2.72 Å. In the twentieth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are four shorter (2.66 Å) and one longer (2.74 Å) Hf–P bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.30 Å. In the fifth Co site, Co is bonded to seven Hf atoms to form distorted CoHf7 pentagonal bipyramids that share edges with two equivalent CoHf7 pentagonal bipyramids and edges with two equivalent PHf7 pentagonal bipyramids. There are eleven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the sixth P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the seventh P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the eighth P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the ninth P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids. In the tenth P site, P is bonded to seven Hf atoms to form distorted PHf7 pentagonal bipyramids that share edges with two equivalent CoHf7 pentagonal bipyramids and edges with two equivalent PHf7 pentagonal bipyramids. In the eleventh P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH8C2S2(BrN2)2 by Materials Project

CdC2H8S2(N2Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CdC2H8S2(N2Br)2 clusters. Cd2+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two Br1- atoms. Both Cd–S bond lengths are 2.58 Å. There are one shorter (2.68 Å) and one longer (2.72 Å) Cd–Br bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3S2XeN(O2F9)2 by Materials Project

XeSb3NS2(O2F9)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeSb3NS2(O2F9)2 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.13 Å. The Xe–F bond length is 2.44 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.10 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.15 Å. In the third Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. N is bonded in a trigonal planar geometry to one Xe and two S atoms. There is one shorter (1.69 Å) and one longer (1.73 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded to one N, two O, and one F atom to form distorted corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.58 Å. In the second S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. There is one shorter (1.42 Å) and one longer (1.43 Å) S–O bond length. The S–F bond length is 1.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. There are eighteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the ninth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one S atom. In the thirteenth F site, F is bonded in a single-bond geometry to one S atom. In the fourteenth F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

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DOE OSTI2020

Materials Data on BaH2Cl2O by Materials Project

BaH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Ba–O bond lengths are 2.87 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.50 Å. There are two 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 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH2Br2O by Materials Project

SrH2OBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Br1- atoms. Both Sr–O bond lengths are 2.69 Å. There are a spread of Sr–Br bond distances ranging from 3.19–3.54 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to four equivalent Sr2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3HSN3O2 by Materials Project

Ag3N3HSO2 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two Ag3N3HSO2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a linear geometry to two N+0.33- atoms. Both Ag–N bond lengths are 2.13 Å. In the second Ag2+ site, Ag2+ is bonded in a linear geometry to two N+0.33- atoms. There are one shorter (2.02 Å) and one longer (2.16 Å) Ag–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted tetrahedral geometry to three Ag2+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to two equivalent Ag2+, one H1+, and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.73 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one Ag2+ atom. H1+ is bonded in a single-bond geometry to one N+0.33- atom. S2- is bonded in a tetrahedral geometry to two N+0.33- and two equivalent O2- atoms. Both S–O bond lengths are 1.45 Å. O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on CoMoH24N6ClO7 by Materials Project

(H2MoO5)2(Co(NH3)6)2(H2O)4Cl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, eight water molecules, and four H2MoO5 clusters. In each H2MoO5 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8C2S2(NO2)2 by Materials Project

MgC2H8S2(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgC2H8S2(NO2)2 clusters. Mg2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mg–N bond lengths are 2.11 Å. There are two shorter (2.09 Å) and two longer (2.19 Å) Mg–O bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom. 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 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. S2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrFeSn(PO4)3 by Materials Project

SrFeSn(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.59 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.06 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.09 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuC9S2NF10 by Materials Project

CuC5NS2(CF2)2(CF3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, eight fluoroform molecules, and four CuC5NS2 clusters. In each CuC5NS2 cluster, Cu1+ is bonded in a 4-coordinate geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.32 Å. There are three inequivalent C+1.78+ sites. In the first C+1.78+ site, C+1.78+ is bonded in a single-bond geometry to one C+1.78+ and one N3- atom. The C–C bond length is 1.28 Å. The C–N bond length is 1.32 Å. In the second C+1.78+ site, C+1.78+ is bonded in a single-bond geometry to one C+1.78+ atom. In the third C+1.78+ site, C+1.78+ is bonded in a trigonal planar geometry to one N3- and two equivalent S2- atoms. The C–N bond length is 1.50 Å. Both C–S bond lengths are 1.66 Å. N3- is bonded in a trigonal planar geometry to three C+1.78+ atoms. S2- is bonded in a 2-coordinate geometry to one Cu1+ and one C+1.78+ atom.

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