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DOE OSTI2020

Materials Data on CrH10N2Cl5O by Materials Project

CrH2OCl5(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four CrH2OCl5 clusters. In each CrH2OCl5 cluster, Cr3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Cr–O bond length is 2.06 Å. There are a spread of Cr–Cl bond distances ranging from 2.37–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3NiO8 by Materials Project

(LiVO2)3LiNiO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiNiO2 ribbon oriented in the (0, 1, 1) direction and three LiVO2 ribbons oriented in the (0, 1, 1) direction. In the LiNiO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.54 Å. Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.48 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one Ni2+ atom. In each LiVO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.57 Å. V+3.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.43 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one V+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHO2 by Materials Project

MnOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. There are eight 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 0.97 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 0.98 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 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be13Mo by Materials Project

Be13Mo crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded in a distorted single-bond geometry to two Be and one Mo atom. Both Be–Be bond lengths are 2.11 Å. The Be–Mo bond length is 2.17 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.45 Å. In the third Be site, Be is bonded in a cuboctahedral geometry to twelve Be atoms. All Be–Be bond lengths are 2.28 Å. In the fourth Be site, Be is bonded to four equivalent Mo atoms to form corner-sharing BeMo4 tetrahedra. All Be–Mo bond lengths are 2.97 Å. In the fifth Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.45 Å. In the sixth Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. The Be–Be bond length is 2.45 Å. Mo is bonded in a 6-coordinate geometry to eight Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Rh by Materials Project

Ca5Rh crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Rh sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a single-bond geometry to one Rh atom. The Ca–Rh bond length is 3.23 Å. In the second Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Rh atoms. There are one shorter (2.83 Å) and one longer (2.88 Å) Ca–Rh bond lengths. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Rh atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Rh bond lengths. Rh is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on N2F by Materials Project

FN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight FN2 clusters. there are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one N+0.50+ atom. The N–N bond length is 1.12 Å. In the second N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to one N+0.50+ and one F1- atom. The N–F bond length is 1.98 Å. F1- is bonded in a single-bond geometry to one N+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo(N2O3)4 by Materials Project

Na(Na(NO3)4)3(Co)4(N2)5(N5O6)2 crystallizes in the cubic P23 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four cobalt molecules, one sodium molecule, one N5O6 cluster, and three Na(NO3)4 clusters. In the N5O6 cluster, there are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both N–O bond lengths are 2.11 Å. In the second N+2.50+ site, N+2.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two N+2.50+ atoms. In each Na(NO3)4 cluster, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.72 Å) Na–O bond lengths. There are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one N+2.50+, and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn(HO)4 by Materials Project

Na2Zn(OH)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.41 Å. There are a spread of Na–O bond distances ranging from 2.30–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.42 Å. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Zn2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbC(Cl2O)2 by Materials Project

CSb(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CSb(OCl2)2 clusters. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Sb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH10SO9 by Materials Project

CrH10SO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.07–2.46 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.58 Å. There are ten 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 0.99 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PHO4 by Materials Project

K2HPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–O bond distances ranging from 2.84–3.11 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.76 Å. There are a spread of K–O bond distances ranging from 2.84–3.37 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.76 Å. There are a spread of K–O bond distances ranging from 2.68–3.00 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.80 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.85 Å. There are a spread of K–O bond distances ranging from 2.63–2.78 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to two K1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two K1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Co4Cu by Materials Project

Co4CuAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the fifth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the eighth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the ninth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the tenth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the third Cu site, Cu is bonded in a distorted cuboctahedral geometry to two Co and ten Al atoms. There are a spread of Cu–Al bond distances ranging from 2.55–3.11 Å. There are twenty-four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. There are one shorter (2.70 Å) and one longer (2.84 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.95 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Co and two Al atoms. The Al–Al bond length is 2.73 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. The Al–Al bond length is 2.84 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.76 Å. In the eleventh Al site, Al is bonded in a 4-coordinate geometry to three Co and one Cu atom. In the twelfth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.81 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.89 Å. In the fifteenth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.73 Å. In the seventeenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. In the nineteenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the twentieth Al site, Al is bonded in a distorted linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.95 Å. In the twenty-first Al site, Al is bonded in a linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. In the twenty-second Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. In the twenty-third Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the twenty-fourth Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS8Cl5O by Materials Project

SbSOCl5(S)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight hydrogen sulfide molecules and four SbSOCl5 clusters. In each SbSOCl5 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sb–O bond length is 2.25 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.43 Å. S+0.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S+0.50+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH10N2Cl5O by Materials Project

(NH4)2InH2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four InH2OCl5 clusters. In each InH2OCl5 cluster, In3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The In–O bond length is 2.28 Å. There are a spread of In–Cl bond distances ranging from 2.51–2.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one In3+ and two equivalent H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Libration of hydroxyl groups in layered aluminum (oxy)hydroxides and other material analogs: insights from inelastic neutron scattering and theory

We analyzed the hydroxyl librational signatures of five structurally related aluminum (oxy)hydroxides, using inelastic neutron scattering (INS) and plane-wave lattice dynamics simulations. A clear trend across these aluminum-containing phases illustrates the relationship between hydrogen bonding, local atomic structure, and the spectral location and profile of the librational bands. The INS spectra have been compared to previous optical spectroscopy and computational studies, highlighting the complementary nature of the INS technique. Taking into account other structurally or chemically related material analogs, we have identified a correlation between a blueshift (to higher energy) of the upper librational band edge and the geometry of the hydrogen bond interactions, mirroring (with opposite correlation) the well-known redshift in the intramolecular O–H stretching energy with increasing hydrogen bond strength. For hydroxyl groups that do not participate in hydrogen bonding effectively, the bending librations occur at lower energies and hybridize with metal–oxygen lattice modes. Standard density functional theory approximations, including dispersion corrections, struggle to correctly predict vibrational frequencies of motions dominated by H but perform well for metal–oxygen modes, allowing us to make detailed mode assignments in several cases, including a demonstration of how layer-to-layer disorder in boehmite hydrogen bond orientations is reflected in the sharp but minor low energy peaks (at ∼70–80 meV) of the INS spectrum.

Wang, Hsiu-Wen [Oak Ridge National Laboratory (ORN↗
DOE OSTI2020

Materials Data on KH25C13(NO4)2 by Materials Project

KC13H25(NO4)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two KC13H25(NO4)2 ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The K–N bond length is 3.01 Å. There are a spread of K–O bond distances ranging from 2.82–3.08 Å. There are thirteen inequivalent C+0.31- sites. In the first C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the second C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the third C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the fifth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the sixth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the seventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the eighth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the ninth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the tenth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the eleventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the twelfth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the thirteenth C+0.31- site, C+0.31- is bonded in a trigonal planar geometry to two N3- and one H1+ atom. Both C–N bond lengths are 1.35 Å. The C–H bond length is 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one K1+, one C+0.31-, and one O2- atom. The N–O bond length is 1.29 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C+0.31- and one O2- atom. The N–O bond length is 1.28 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two C+0.31- atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TeMo6(H22O23)2 by Materials Project

Na6Mo6Te(H22O23)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.56 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. There are twenty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Mo, one H, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twenty-first O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the twenty-second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the twenty-third O site, O is bonded in a distorted water-like geometry to one Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH10S2NO11 by Materials Project

(FeH2S2O9)2(NH3)2(H2)5(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; twelve dihydrogen molecules; four hydrogen peroxide molecules; and one FeH2S2O9 sheet oriented in the (0, 0, 1) direction. In the FeH2S2O9 sheet, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.31 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 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. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗