DOI: 10.17188/1683982
title: Materials Data on Na4NiH38(W3O20)2 by Materials Project

description: Na4NiH38(W3O20)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. There are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.29 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.26 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.28 Å. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are nineteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.76 Å) H–O bond length. 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 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. 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 0.99 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two W, one Ni, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to two W, one Ni, and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to two W, one Ni, and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two W atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two W and one H atom. In the seventh O site, O is bonded in a single-bond geometry to one W atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one W and two H atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one W and one H atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one W and one H 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 two 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 water-like geometry to one Na and two H atoms. In the eighteenth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the nineteenth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms.